Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 produ ct 2\xylene-so2 2nd pm6 TS berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.55459 -1.10848 0.26442 C -1.48984 -1.39091 -0.52415 C -0.51617 -0.36568 -0.8897 C -0.72914 0.97941 -0.37378 C -1.87344 1.2115 0.49634 C -2.75405 0.22463 0.79076 H 1.22549 0.01273 -2.1167 H -3.28563 -1.87243 0.52897 H -1.32463 -2.39371 -0.91599 C 0.62851 -0.70432 -1.5702 C 0.20976 1.96525 -0.57132 H -1.99962 2.21933 0.89272 H -3.61944 0.39818 1.42598 H 0.18159 2.90104 -0.02479 S 2.06497 -0.28861 0.30697 O 1.76002 1.13303 0.38766 O 1.80444 -1.3527 1.21615 H 0.91203 1.96567 -1.39932 H 0.82868 -1.72407 -1.86708 Add virtual bond connecting atoms O16 and C11 Dist= 3.79D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3547 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4471 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4604 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4563 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3741 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4562 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3757 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.355 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0813 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0039 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4562 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4237 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1461 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8049 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4862 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7082 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5573 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3688 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0736 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5314 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4224 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.662 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2832 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7456 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5254 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6313 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0979 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2665 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1554 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9818 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8616 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.1483 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.5245 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6188 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.9029 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 99.3039 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.4532 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.894 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.6381 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.9942 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.7474 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 114.5432 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.896 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2948 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4248 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3844 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1264 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4757 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8174 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2153 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0435 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0464 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8606 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.1366 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.4962 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.8737 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.4145 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.9631 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.1475 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.1821 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.1439 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.8907 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3105 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.4285 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7056 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.0334 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.5255 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.1038 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.6827 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.6811 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 111.1027 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.1107 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.5068 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9069 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2629 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3234 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9603 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.2491 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -100.861 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -134.0033 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554591 -1.108475 0.264419 2 6 0 -1.489841 -1.390908 -0.524149 3 6 0 -0.516170 -0.365683 -0.889698 4 6 0 -0.729141 0.979405 -0.373782 5 6 0 -1.873441 1.211501 0.496343 6 6 0 -2.754046 0.224625 0.790764 7 1 0 1.225488 0.012728 -2.116695 8 1 0 -3.285630 -1.872426 0.528970 9 1 0 -1.324626 -2.393707 -0.915992 10 6 0 0.628506 -0.704317 -1.570197 11 6 0 0.209762 1.965248 -0.571319 12 1 0 -1.999620 2.219331 0.892719 13 1 0 -3.619440 0.398178 1.425980 14 1 0 0.181586 2.901038 -0.024786 15 16 0 2.064974 -0.288608 0.306967 16 8 0 1.760021 1.133030 0.387655 17 8 0 1.804444 -1.352703 1.216151 18 1 0 0.912030 1.965672 -1.399321 19 1 0 0.828683 -1.724073 -1.867079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354733 0.000000 3 C 2.457415 1.460393 0.000000 4 C 2.845841 2.493924 1.456292 0.000000 5 C 2.429000 2.821540 2.500161 1.456162 0.000000 6 C 1.447058 2.436628 2.860158 2.454812 1.355018 7 H 4.606061 3.446652 2.163814 2.791556 4.227101 8 H 1.089966 2.136768 3.457282 3.934913 3.392042 9 H 2.134949 1.089240 2.183386 3.467921 3.910679 10 C 3.696115 2.460288 1.374058 2.471747 3.768380 11 C 4.217568 3.762268 2.462028 1.375662 2.459222 12 H 3.431770 3.911677 3.472741 2.180724 1.090301 13 H 2.180168 3.396914 3.946661 3.454098 2.138745 14 H 4.862767 4.632908 3.450566 2.154970 2.710949 15 S 4.691948 3.813467 2.846094 3.142985 4.218685 16 O 4.863683 4.214647 3.009787 2.607550 3.635934 17 O 4.468403 3.725912 3.285431 3.792844 4.540936 18 H 4.922994 4.219187 2.781131 2.172072 3.452704 19 H 4.045836 2.700002 2.146888 3.459125 4.637330 6 7 8 9 10 6 C 0.000000 7 H 4.933043 0.000000 8 H 2.179161 5.559095 0.000000 9 H 3.436847 3.706170 2.491021 0.000000 10 C 4.228325 1.081296 4.592542 2.663972 0.000000 11 C 3.697188 2.689279 5.306236 4.633965 2.880917 12 H 2.135042 4.932240 4.304487 5.000717 4.639043 13 H 1.087440 6.014353 2.464082 4.306463 5.313908 14 H 4.055397 3.715932 5.925723 5.576491 3.947989 15 S 4.870362 2.582572 5.584508 4.173303 2.400000 16 O 4.622175 2.795098 5.874634 4.863375 2.913650 17 O 4.842391 3.647938 5.162478 3.926933 3.093052 18 H 4.611706 2.104013 6.005802 4.923456 2.690432 19 H 4.868008 1.798955 4.763468 2.447390 1.080792 11 12 13 14 15 11 C 0.000000 12 H 2.662580 0.000000 13 H 4.594312 2.494951 0.000000 14 H 1.084064 2.462560 4.776696 0.000000 15 S 3.048453 4.811838 5.834075 3.719012 0.000000 16 O 2.003876 3.945889 5.527814 2.405705 1.456215 17 O 4.092293 5.228283 5.703344 4.718888 1.423654 18 H 1.085711 3.714229 5.565392 1.815986 3.053273 19 H 3.958933 5.582671 5.927393 5.020401 2.883652 16 17 18 19 16 O 0.000000 17 O 2.620543 0.000000 18 H 2.146081 4.318415 0.000000 19 H 3.756894 3.255201 3.720210 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554591 -1.108475 -0.264419 2 6 0 1.489841 -1.390908 0.524149 3 6 0 0.516170 -0.365683 0.889698 4 6 0 0.729141 0.979405 0.373782 5 6 0 1.873441 1.211501 -0.496343 6 6 0 2.754046 0.224625 -0.790764 7 1 0 -1.225488 0.012728 2.116695 8 1 0 3.285630 -1.872426 -0.528970 9 1 0 1.324626 -2.393707 0.915992 10 6 0 -0.628506 -0.704317 1.570197 11 6 0 -0.209762 1.965248 0.571319 12 1 0 1.999620 2.219331 -0.892719 13 1 0 3.619440 0.398178 -1.425980 14 1 0 -0.181586 2.901038 0.024786 15 16 0 -2.064974 -0.288608 -0.306967 16 8 0 -1.760021 1.133030 -0.387655 17 8 0 -1.804444 -1.352703 -1.216151 18 1 0 -0.912030 1.965672 1.399321 19 1 0 -0.828683 -1.724073 1.867079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6533422 0.8076692 0.6942663 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.827477421863 -2.094714315003 -0.499679451383 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.815391518282 -2.628435322354 0.990498105774 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.975419997784 -0.691040835386 1.681285603924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.377876879134 1.850807106537 0.706345656351 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.540290495946 2.289404968526 -0.937952295027 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.204392764648 0.424479590211 -1.494327352797 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.315836634553 0.024052342431 3.999973899797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.208940914608 -3.538372493242 -0.999608389564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.503180402487 -4.523450796585 1.730974062863 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.187704157408 -1.330966340115 2.967242347627 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.396392643676 3.713780398498 1.079636487462 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.778734262482 4.193927655427 -1.686994380675 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.839750423897 0.752447218749 -2.694711628024 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.343147708257 5.482167216032 0.046838794878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.902235270777 -0.545390160875 -0.580083518885 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.325957599299 2.141116315351 -0.732561741095 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.409904934906 -2.556238293560 -2.298192283287 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.723486835560 3.714581651307 2.644333504944 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.565983878477 -3.258025899937 3.528268021410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1936430092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503589987932E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.20D-04 Max=5.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.02D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.82D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.33D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.24D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.93D-08 Max=3.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.78D-09 Max=5.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16909 -1.09749 -1.08422 -1.01341 -0.98686 Alpha occ. eigenvalues -- -0.90054 -0.84437 -0.77142 -0.75009 -0.71334 Alpha occ. eigenvalues -- -0.63115 -0.60891 -0.58890 -0.56813 -0.54579 Alpha occ. eigenvalues -- -0.53564 -0.52468 -0.51728 -0.50977 -0.49445 Alpha occ. eigenvalues -- -0.47799 -0.45346 -0.44414 -0.43188 -0.42722 Alpha occ. eigenvalues -- -0.39695 -0.37468 -0.34294 -0.30796 Alpha virt. eigenvalues -- -0.03038 -0.01385 0.01953 0.03313 0.04584 Alpha virt. eigenvalues -- 0.09472 0.10294 0.14420 0.14596 0.16276 Alpha virt. eigenvalues -- 0.17238 0.18424 0.18882 0.19558 0.20831 Alpha virt. eigenvalues -- 0.20992 0.21226 0.21599 0.21702 0.22551 Alpha virt. eigenvalues -- 0.22790 0.22936 0.23666 0.27974 0.28951 Alpha virt. eigenvalues -- 0.29501 0.30125 0.33122 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16909 -1.09749 -1.08422 -1.01341 -0.98686 1 1 C 1S 0.01453 -0.23409 -0.22835 0.37703 -0.14678 2 1PX -0.00820 0.06715 0.05696 -0.01958 0.08320 3 1PY 0.00435 -0.05881 -0.05237 0.06446 0.08498 4 1PZ 0.00329 -0.02736 -0.02272 -0.00492 -0.07989 5 2 C 1S 0.03087 -0.25738 -0.22707 0.15708 -0.36431 6 1PX -0.01306 0.00151 -0.01640 0.15060 0.04572 7 1PY 0.01319 -0.09168 -0.06996 0.00109 -0.01882 8 1PZ 0.00072 0.02587 0.03092 -0.09750 -0.02352 9 3 C 1S 0.08477 -0.34122 -0.21279 -0.26335 -0.32161 10 1PX -0.03073 -0.02274 -0.05351 0.15044 0.03527 11 1PY 0.00674 -0.03945 -0.00050 -0.08122 0.18370 12 1PZ -0.00874 0.03808 0.03588 -0.06088 -0.05984 13 4 C 1S 0.06210 -0.35012 -0.19625 -0.28539 0.27732 14 1PX -0.02261 0.00090 -0.05309 0.16809 0.03328 15 1PY -0.01653 0.04968 0.04815 -0.04322 0.19447 16 1PZ 0.00360 0.00429 0.01591 -0.08483 -0.09133 17 5 C 1S 0.02067 -0.26512 -0.21900 0.13695 0.38568 18 1PX -0.00939 0.02922 -0.00021 0.13613 -0.02606 19 1PY -0.00708 0.07735 0.07290 -0.10378 0.01006 20 1PZ 0.00601 -0.04200 -0.02404 -0.05840 0.01533 21 6 C 1S 0.01266 -0.23204 -0.22285 0.36245 0.18745 22 1PX -0.00735 0.07860 0.06547 -0.03526 -0.05503 23 1PY -0.00056 0.00539 0.00984 -0.05221 0.13126 24 1PZ 0.00431 -0.05396 -0.04724 0.03961 -0.00185 25 7 H 1S 0.03977 -0.07237 -0.01042 -0.13618 -0.09909 26 8 H 1S 0.00296 -0.06654 -0.06871 0.14430 -0.05965 27 9 H 1S 0.01096 -0.07787 -0.06976 0.04108 -0.16716 28 10 C 1S 0.08407 -0.17069 -0.06948 -0.29720 -0.31455 29 1PX -0.00202 -0.07020 -0.05278 -0.06612 -0.09908 30 1PY 0.01568 -0.04141 0.00202 -0.05877 0.02084 31 1PZ -0.04007 0.04628 0.02466 0.04111 0.04543 32 11 C 1S 0.04137 -0.20460 -0.04750 -0.35232 0.30539 33 1PX -0.00168 -0.04238 -0.05626 -0.05021 0.08556 34 1PY -0.02961 0.08136 0.01909 0.08248 -0.02171 35 1PZ -0.00311 0.01265 0.00125 -0.01356 -0.04182 36 12 H 1S 0.00588 -0.08346 -0.06659 0.03127 0.17895 37 13 H 1S 0.00245 -0.06530 -0.06627 0.13708 0.07553 38 14 H 1S 0.00987 -0.06905 -0.01631 -0.12434 0.14492 39 15 S 1S 0.62340 0.02740 0.07665 0.03998 -0.00951 40 1PX 0.12259 -0.02806 0.00955 -0.03348 -0.01438 41 1PY 0.00559 -0.25510 0.36515 0.08204 -0.00101 42 1PZ -0.18719 -0.12425 0.08828 -0.04441 -0.04268 43 1D 0 -0.02115 0.01946 -0.03386 -0.01138 -0.00010 44 1D+1 -0.01229 -0.00984 0.00684 -0.00384 -0.00403 45 1D-1 0.05844 0.03735 -0.03958 -0.00510 0.00738 46 1D+2 -0.07950 0.00191 -0.02805 -0.01921 -0.00349 47 1D-2 0.00298 -0.02198 0.03015 0.00459 0.00163 48 16 O 1S 0.38339 -0.31942 0.54591 0.14513 0.03002 49 1PX -0.02329 -0.00831 -0.04510 -0.06667 0.02909 50 1PY -0.22895 0.07848 -0.16821 -0.06682 0.02091 51 1PZ -0.00601 -0.03917 0.02220 -0.03804 0.00614 52 17 O 1S 0.49420 0.36790 -0.39277 -0.03093 0.05548 53 1PX -0.03345 -0.03361 0.02655 -0.00771 -0.00788 54 1PY 0.22247 0.08362 -0.06416 0.00868 0.01195 55 1PZ 0.16106 0.07999 -0.08413 -0.01298 -0.00127 56 18 H 1S 0.02422 -0.08631 -0.00102 -0.15655 0.09362 57 19 H 1S 0.02930 -0.05184 -0.02906 -0.10031 -0.14240 6 7 8 9 10 O O O O O Eigenvalues -- -0.90054 -0.84437 -0.77142 -0.75009 -0.71334 1 1 C 1S 0.31283 0.26198 0.11727 0.12581 0.20560 2 1PX -0.07261 0.16490 0.13300 -0.00495 0.05556 3 1PY -0.14456 0.06592 0.14146 -0.11505 -0.13215 4 1PZ 0.09185 -0.13094 -0.12849 0.03535 0.00351 5 2 C 1S 0.27622 -0.20338 -0.30053 -0.00893 -0.13448 6 1PX 0.16778 0.11208 0.02619 0.14013 0.19805 7 1PY -0.04877 -0.06605 0.18117 -0.07949 -0.05581 8 1PZ -0.09368 -0.06103 -0.06709 -0.07725 -0.11225 9 3 C 1S -0.14687 -0.17100 0.18366 -0.17188 -0.14311 10 1PX 0.14049 -0.22391 -0.00264 -0.04953 -0.10375 11 1PY 0.02213 -0.01678 0.31406 0.05328 0.13735 12 1PZ -0.08295 0.13553 -0.08001 -0.01228 0.04949 13 4 C 1S 0.09135 -0.21248 0.23068 0.10777 0.17603 14 1PX -0.14489 -0.17362 -0.08740 0.06508 0.12017 15 1PY 0.13846 0.12725 -0.24967 0.10425 0.04467 16 1PZ 0.04577 0.07024 0.14064 -0.06653 -0.09876 17 5 C 1S -0.30373 -0.16295 -0.28160 0.08570 0.10876 18 1PX -0.13206 0.15419 -0.05624 -0.12566 -0.20256 19 1PY 0.05963 -0.03992 -0.16833 0.08435 0.08375 20 1PZ 0.06812 -0.09670 0.09134 0.06255 0.11396 21 6 C 1S -0.24829 0.31504 0.09561 -0.15413 -0.20221 22 1PX 0.04564 0.12386 0.07264 -0.04313 -0.06920 23 1PY -0.20777 -0.13912 -0.22940 -0.03810 -0.10499 24 1PZ 0.03039 -0.04339 0.02100 0.04040 0.07916 25 7 H 1S -0.13090 0.21405 -0.06733 0.10306 0.18794 26 8 H 1S 0.15690 0.17367 0.06592 0.09780 0.17355 27 9 H 1S 0.11524 -0.07627 -0.25233 0.01043 -0.07224 28 10 C 1S -0.32451 0.33091 -0.16185 0.09434 0.24573 29 1PX -0.03308 -0.08958 0.05570 -0.15556 -0.12351 30 1PY 0.00058 0.01810 0.14694 -0.00239 0.00015 31 1PZ 0.01365 0.05914 -0.07614 0.03021 0.13422 32 11 C 1S 0.37455 0.26118 -0.14960 -0.06781 -0.21948 33 1PX 0.00997 -0.09743 0.04918 0.14216 0.11475 34 1PY 0.00498 0.05614 -0.17880 -0.03870 -0.12152 35 1PZ -0.00171 0.05458 0.04640 -0.01264 -0.08578 36 12 H 1S -0.12699 -0.06191 -0.24607 0.06336 0.05751 37 13 H 1S -0.11930 0.20032 0.04932 -0.10792 -0.16452 38 14 H 1S 0.17369 0.13006 -0.17622 -0.04941 -0.14007 39 15 S 1S -0.04415 0.02198 0.04148 0.44035 -0.27485 40 1PX -0.01145 0.03042 0.00422 -0.02024 0.01963 41 1PY -0.00208 -0.03907 0.01772 0.00686 0.00132 42 1PZ -0.04555 0.07185 -0.01223 0.08306 -0.00126 43 1D 0 0.00013 0.00728 -0.00235 -0.00025 0.00058 44 1D+1 -0.00431 0.00489 -0.00017 0.00455 0.00092 45 1D-1 0.00889 0.00414 -0.00184 -0.01375 -0.00276 46 1D+2 -0.00154 0.01060 0.00057 0.00592 -0.00617 47 1D-2 0.00217 -0.00083 0.00233 0.00048 -0.00127 48 16 O 1S 0.05735 -0.03810 -0.08225 -0.43791 0.25452 49 1PX 0.04851 0.05543 -0.01611 -0.08305 0.00848 50 1PY 0.04959 0.04172 -0.06715 -0.27258 0.12784 51 1PZ 0.01902 0.06315 -0.01191 0.00612 -0.04013 52 17 O 1S 0.06764 -0.00707 -0.04865 -0.42196 0.27587 53 1PX -0.00508 0.00854 -0.00195 -0.03626 0.03480 54 1PY 0.00357 -0.00899 0.02096 0.14655 -0.13371 55 1PZ -0.01015 0.01986 0.00524 0.14725 -0.10626 56 18 H 1S 0.16175 0.18931 -0.07498 -0.08889 -0.17868 57 19 H 1S -0.14408 0.16209 -0.17552 0.06958 0.15367 11 12 13 14 15 O O O O O Eigenvalues -- -0.63115 -0.60891 -0.58890 -0.56813 -0.54579 1 1 C 1S 0.03357 -0.02657 0.18314 -0.02229 -0.02866 2 1PX 0.26299 -0.10576 0.11304 -0.03929 0.11181 3 1PY -0.21024 -0.25226 -0.13295 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O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70615 52 17 O 1S 0.00000 1.87417 53 1PX 0.00000 0.00000 1.63875 54 1PY 0.00000 0.00000 0.00000 1.48024 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61440 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85316 57 19 H 1S 0.00000 0.82812 Gross orbital populations: 1 1 1 C 1S 1.10791 2 1PX 0.99764 3 1PY 1.00556 4 1PZ 0.94648 5 2 C 1S 1.11256 6 1PX 1.01277 7 1PY 1.06878 8 1PZ 1.05174 9 3 C 1S 1.08824 10 1PX 0.90078 11 1PY 0.92967 12 1PZ 0.88391 13 4 C 1S 1.08668 14 1PX 1.01352 15 1PY 0.99441 16 1PZ 1.07577 17 5 C 1S 1.10813 18 1PX 0.96001 19 1PY 1.04492 20 1PZ 0.95773 21 6 C 1S 1.10536 22 1PX 1.06260 23 1PY 0.98819 24 1PZ 1.06020 25 7 H 1S 0.82996 26 8 H 1S 0.85877 27 9 H 1S 0.83937 28 10 C 1S 1.12685 29 1PX 1.09771 30 1PY 1.16682 31 1PZ 1.14508 32 11 C 1S 1.13761 33 1PX 0.91988 34 1PY 1.02215 35 1PZ 0.99274 36 12 H 1S 0.85877 37 13 H 1S 0.84700 38 14 H 1S 0.85414 39 15 S 1S 1.87990 40 1PX 0.83332 41 1PY 0.77679 42 1PZ 0.85197 43 1D 0 0.06890 44 1D+1 0.01764 45 1D-1 0.13748 46 1D+2 0.17773 47 1D-2 0.07578 48 16 O 1S 1.88434 49 1PX 1.61367 50 1PY 1.42707 51 1PZ 1.70615 52 17 O 1S 1.87417 53 1PX 1.63875 54 1PY 1.48024 55 1PZ 1.61440 56 18 H 1S 0.85316 57 19 H 1S 0.82812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057586 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802600 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.170382 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070794 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216344 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829955 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858775 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839370 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.536465 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.072384 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858774 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847004 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854142 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819506 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631231 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607553 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853156 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828124 Mulliken charges: 1 1 C -0.057586 2 C -0.245856 3 C 0.197400 4 C -0.170382 5 C -0.070794 6 C -0.216344 7 H 0.170045 8 H 0.141225 9 H 0.160630 10 C -0.536465 11 C -0.072384 12 H 0.141226 13 H 0.152996 14 H 0.145858 15 S 1.180494 16 O -0.631231 17 O -0.607553 18 H 0.146844 19 H 0.171876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083639 2 C -0.085226 3 C 0.197400 4 C -0.170382 5 C 0.070432 6 C -0.063349 10 C -0.194544 11 C 0.220318 15 S 1.180494 16 O -0.631231 17 O -0.607553 APT charges: 1 1 C -0.057586 2 C -0.245856 3 C 0.197400 4 C -0.170382 5 C -0.070794 6 C -0.216344 7 H 0.170045 8 H 0.141225 9 H 0.160630 10 C -0.536465 11 C -0.072384 12 H 0.141226 13 H 0.152996 14 H 0.145858 15 S 1.180494 16 O -0.631231 17 O -0.607553 18 H 0.146844 19 H 0.171876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083639 2 C -0.085226 3 C 0.197400 4 C -0.170382 5 C 0.070432 6 C -0.063349 10 C -0.194544 11 C 0.220318 15 S 1.180494 16 O -0.631231 17 O -0.607553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 1.5034 Z= 2.2644 Tot= 2.7180 N-N= 3.411936430092D+02 E-N=-6.109718834523D+02 KE=-3.439999559831D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169091 -0.906527 2 O -1.097493 -1.032722 3 O -1.084223 -0.945447 4 O -1.013413 -1.014824 5 O -0.986861 -1.004294 6 O -0.900537 -0.909934 7 O -0.844372 -0.861743 8 O -0.771419 -0.776780 9 O -0.750088 -0.652978 10 O -0.713339 -0.690624 11 O -0.631147 -0.622643 12 O -0.608907 -0.580502 13 O -0.588896 -0.605555 14 O -0.568132 -0.457274 15 O -0.545791 -0.405985 16 O -0.535643 -0.429799 17 O -0.524680 -0.526169 18 O -0.517276 -0.450455 19 O -0.509766 -0.515472 20 O -0.494453 -0.485180 21 O -0.477985 -0.439008 22 O -0.453463 -0.430232 23 O -0.444139 -0.349525 24 O -0.431878 -0.406918 25 O -0.427222 -0.315463 26 O -0.396952 -0.382558 27 O -0.374681 -0.370024 28 O -0.342936 -0.289529 29 O -0.307956 -0.341834 30 V -0.030382 -0.296905 31 V -0.013851 -0.160344 32 V 0.019529 -0.126684 33 V 0.033127 -0.274724 34 V 0.045841 -0.211497 35 V 0.094724 -0.194335 36 V 0.102937 -0.077775 37 V 0.144196 -0.215906 38 V 0.145962 -0.210395 39 V 0.162762 -0.227722 40 V 0.172383 -0.198371 41 V 0.184243 -0.223960 42 V 0.188824 -0.202487 43 V 0.195575 -0.213378 44 V 0.208313 -0.226824 45 V 0.209923 -0.232435 46 V 0.212261 -0.258992 47 V 0.215988 -0.240618 48 V 0.217023 -0.243055 49 V 0.225506 -0.220715 50 V 0.227902 -0.215275 51 V 0.229364 -0.234075 52 V 0.236661 -0.245456 53 V 0.279740 -0.062708 54 V 0.289505 -0.120875 55 V 0.295011 -0.097793 56 V 0.301248 -0.102358 57 V 0.331222 -0.038959 Total kinetic energy from orbitals=-3.439999559831D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.286 -4.473 122.651 -18.229 2.106 54.146 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022400 0.000014941 0.000023728 2 6 -0.000005982 0.000034234 -0.000037724 3 6 -0.000008300 -0.000123356 0.000054399 4 6 0.000012281 -0.000028449 0.000005513 5 6 0.000008079 0.000042363 0.000015698 6 6 -0.000026830 -0.000034339 0.000002008 7 1 0.000002634 -0.000005894 -0.000012535 8 1 -0.000013185 -0.000012877 0.000003629 9 1 -0.000000108 0.000002149 -0.000017136 10 6 0.003373021 0.001012637 0.004368485 11 6 0.000359772 -0.000100424 0.000142130 12 1 -0.000001904 -0.000002125 -0.000006855 13 1 -0.000010429 -0.000000716 0.000015106 14 1 -0.000000320 0.000013896 0.000007195 15 16 -0.003327122 -0.000901292 -0.004413244 16 8 -0.000333952 0.000121455 -0.000188052 17 8 -0.000008741 -0.000028775 0.000034931 18 1 -0.000005442 0.000015841 0.000007905 19 1 0.000008927 -0.000019269 -0.000005182 ------------------------------------------------------------------- Cartesian Forces: Max 0.004413244 RMS 0.001052967 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012515665 RMS 0.002754938 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07556 0.00682 0.00832 0.00897 0.01109 Eigenvalues --- 0.01648 0.01662 0.01983 0.02262 0.02311 Eigenvalues --- 0.02478 0.02702 0.02906 0.03044 0.03306 Eigenvalues --- 0.03691 0.06385 0.07552 0.07892 0.08564 Eigenvalues --- 0.09460 0.10296 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13783 0.14833 0.14987 0.16490 Eigenvalues --- 0.19183 0.20901 0.24410 0.26263 0.26366 Eigenvalues --- 0.26796 0.27172 0.27483 0.27950 0.28064 Eigenvalues --- 0.29648 0.40508 0.41379 0.43053 0.46024 Eigenvalues --- 0.48838 0.57185 0.63856 0.66632 0.70503 Eigenvalues --- 0.80755 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.65729 -0.29268 0.28264 0.23936 -0.22411 R18 R20 R7 A27 R9 1 0.20138 -0.16508 0.16070 -0.13907 0.13444 RFO step: Lambda0=1.411844376D-03 Lambda=-2.24154949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03887877 RMS(Int)= 0.00075389 Iteration 2 RMS(Cart)= 0.00116466 RMS(Int)= 0.00024972 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00024972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56007 0.00037 0.00000 -0.00144 -0.00144 2.55863 R2 2.73454 0.00059 0.00000 0.00310 0.00310 2.73764 R3 2.05974 0.00002 0.00000 0.00029 0.00029 2.06002 R4 2.75974 -0.00024 0.00000 0.00047 0.00047 2.76021 R5 2.05836 0.00000 0.00000 0.00073 0.00073 2.05909 R6 2.75199 -0.00247 0.00000 0.00768 0.00769 2.75968 R7 2.59659 0.00042 0.00000 0.00083 0.00083 2.59742 R8 2.75175 -0.00028 0.00000 0.00727 0.00728 2.75902 R9 2.59962 -0.00226 0.00000 -0.01478 -0.01478 2.58484 R10 2.56061 0.00032 0.00000 -0.00296 -0.00296 2.55765 R11 2.06037 0.00000 0.00000 0.00015 0.00015 2.06052 R12 2.05496 0.00002 0.00000 0.00077 0.00077 2.05574 R13 2.04335 0.00000 0.00000 0.00476 0.00476 2.04812 R14 2.04240 0.00002 0.00000 0.00352 0.00352 2.04592 R15 2.04858 0.00002 0.00000 -0.00200 -0.00200 2.04658 R16 3.78678 -0.00384 0.00000 0.18515 0.18513 3.97190 R17 2.05170 -0.00016 0.00000 -0.00294 -0.00274 2.04895 R18 2.75185 0.00045 0.00000 -0.00910 -0.00910 2.74274 R19 2.69032 0.00005 0.00000 0.00459 0.00459 2.69490 R20 4.05551 -0.00072 0.00000 0.02464 0.02457 4.08008 A1 2.10844 0.00006 0.00000 0.00007 0.00007 2.10851 A2 2.12033 -0.00003 0.00000 0.00074 0.00074 2.12108 A3 2.05440 -0.00003 0.00000 -0.00081 -0.00081 2.05358 A4 2.12157 -0.00072 0.00000 0.00092 0.00092 2.12250 A5 2.11829 0.00037 0.00000 -0.00016 -0.00016 2.11813 A6 2.04332 0.00035 0.00000 -0.00076 -0.00076 2.04256 A7 2.05131 0.00052 0.00000 0.00080 0.00081 2.05212 A8 2.10177 0.00258 0.00000 -0.00011 -0.00011 2.10166 A9 2.12340 -0.00330 0.00000 -0.00104 -0.00104 2.12236 A10 2.06443 0.00102 0.00000 -0.00394 -0.00395 2.06048 A11 2.10741 -0.00623 0.00000 0.00586 0.00586 2.11326 A12 2.10356 0.00503 0.00000 -0.00119 -0.00120 2.10236 A13 2.12287 -0.00092 0.00000 0.00107 0.00107 2.12394 A14 2.04374 0.00046 0.00000 -0.00258 -0.00258 2.04116 A15 2.11650 0.00046 0.00000 0.00153 0.00153 2.11803 A16 2.09711 0.00000 0.00000 0.00118 0.00117 2.09828 A17 2.05917 0.00000 0.00000 -0.00169 -0.00169 2.05749 A18 2.12689 0.00000 0.00000 0.00051 0.00051 2.12739 A19 2.14934 0.00001 0.00000 -0.00601 -0.00622 2.14312 A20 2.12100 0.00000 0.00000 -0.00292 -0.00313 2.11787 A21 1.96557 -0.00001 0.00000 -0.00194 -0.00216 1.96340 A22 2.12761 0.00087 0.00000 0.00557 0.00503 2.13264 A23 1.73318 -0.01252 0.00000 -0.03231 -0.03215 1.70104 A24 2.15467 0.00140 0.00000 0.01241 0.01112 2.16579 A25 1.70857 0.00931 0.00000 0.03495 0.03507 1.74364 A26 1.98336 -0.00170 0.00000 -0.00416 -0.00510 1.97826 A27 2.28628 -0.00002 0.00000 -0.00933 -0.00933 2.27695 A28 2.14235 -0.00910 0.00000 -0.02121 -0.02190 2.12044 A29 1.99916 -0.00660 0.00000 -0.00941 -0.00847 1.99068 D1 -0.01564 -0.00059 0.00000 0.00079 0.00079 -0.01485 D2 3.12928 -0.00117 0.00000 -0.00097 -0.00097 3.12832 D3 3.13155 0.00013 0.00000 0.00079 0.00079 3.13234 D4 -0.00671 -0.00045 0.00000 -0.00097 -0.00097 -0.00768 D5 0.00221 0.00048 0.00000 0.00018 0.00018 0.00239 D6 -3.13244 0.00058 0.00000 0.00057 0.00057 -3.13187 D7 3.13841 -0.00021 0.00000 0.00019 0.00019 3.13859 D8 0.00376 -0.00012 0.00000 0.00058 0.00058 0.00434 D9 0.00076 -0.00038 0.00000 0.00032 0.00033 0.00108 D10 3.02023 -0.00245 0.00000 -0.00282 -0.00282 3.01741 D11 3.13916 0.00017 0.00000 0.00201 0.00201 3.14117 D12 -0.12456 -0.00190 0.00000 -0.00113 -0.00113 -0.12569 D13 0.02611 0.00145 0.00000 -0.00241 -0.00240 0.02371 D14 3.03467 0.00032 0.00000 0.00363 0.00363 3.03830 D15 -2.99175 0.00311 0.00000 0.00071 0.00071 -2.99104 D16 0.01681 0.00198 0.00000 0.00674 0.00674 0.02355 D17 2.81255 0.00092 0.00000 -0.01504 -0.01501 2.79754 D18 0.02063 0.00093 0.00000 0.02430 0.02427 0.04490 D19 -0.45630 -0.00094 0.00000 -0.01818 -0.01815 -0.47445 D20 3.03497 -0.00094 0.00000 0.02117 0.02113 3.05610 D21 -0.04033 -0.00159 0.00000 0.00347 0.00346 -0.03686 D22 3.11416 -0.00103 0.00000 0.00197 0.00197 3.11613 D23 -3.04919 0.00043 0.00000 -0.00311 -0.00309 -3.05228 D24 0.10530 0.00099 0.00000 -0.00461 -0.00459 0.10071 D25 -2.90642 0.00468 0.00000 0.01295 0.01300 -2.89342 D26 -1.06646 0.00776 0.00000 0.03539 0.03537 -1.03109 D27 0.44825 0.00146 0.00000 -0.06949 -0.06954 0.37871 D28 0.09915 0.00320 0.00000 0.01893 0.01899 0.11814 D29 1.93911 0.00627 0.00000 0.04137 0.04136 1.98047 D30 -2.82937 -0.00002 0.00000 -0.06352 -0.06355 -2.89291 D31 0.02630 0.00061 0.00000 -0.00230 -0.00230 0.02400 D32 -3.12252 0.00051 0.00000 -0.00271 -0.00271 -3.12523 D33 -3.12873 0.00002 0.00000 -0.00077 -0.00076 -3.12949 D34 0.00564 -0.00008 0.00000 -0.00118 -0.00118 0.00447 D35 0.69744 -0.00009 0.00000 -0.00267 -0.00195 0.69549 D36 2.86669 0.00005 0.00000 0.00439 0.00402 2.87071 D37 -1.76036 -0.00079 0.00000 -0.02022 -0.02062 -1.78097 D38 -2.33880 0.00079 0.00000 -0.00698 -0.00658 -2.34538 Item Value Threshold Converged? Maximum Force 0.012516 0.000450 NO RMS Force 0.002755 0.000300 NO Maximum Displacement 0.134286 0.001800 NO RMS Displacement 0.039648 0.001200 NO Predicted change in Energy=-4.409371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542586 -1.107362 0.277511 2 6 0 -1.470903 -1.386223 -0.501572 3 6 0 -0.507407 -0.354287 -0.876074 4 6 0 -0.738231 0.998945 -0.377942 5 6 0 -1.895185 1.225664 0.483275 6 6 0 -2.762322 0.231417 0.785557 7 1 0 1.228030 0.030879 -2.107906 8 1 0 -3.265484 -1.876752 0.549199 9 1 0 -1.290300 -2.392525 -0.878428 10 6 0 0.646463 -0.688972 -1.543767 11 6 0 0.178714 1.992960 -0.583206 12 1 0 -2.036586 2.237297 0.864763 13 1 0 -3.633596 0.400232 1.414683 14 1 0 0.144228 2.930460 -0.042093 15 16 0 2.054545 -0.348985 0.258241 16 8 0 1.799835 1.073900 0.388922 17 8 0 1.784094 -1.423764 1.155689 18 1 0 0.927226 1.976809 -1.367481 19 1 0 0.848413 -1.709838 -1.842419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353971 0.000000 3 C 2.457608 1.460640 0.000000 4 C 2.849885 2.498223 1.460359 0.000000 5 C 2.429913 2.823454 2.503997 1.460013 0.000000 6 C 1.448698 2.437463 2.861592 2.457595 1.353451 7 H 4.604709 3.445682 2.162753 2.792151 4.230390 8 H 1.090118 2.136646 3.457787 3.939064 3.392204 9 H 2.134492 1.089624 2.183425 3.472367 3.912979 10 C 3.696233 2.460806 1.374497 2.474992 3.772890 11 C 4.214060 3.761220 2.462945 1.367841 2.455031 12 H 3.433314 3.913665 3.476379 2.182558 1.090381 13 H 2.180895 3.397160 3.948408 3.457615 2.137974 14 H 4.860568 4.631794 3.451045 2.149949 2.709528 15 S 4.659304 3.752594 2.801837 3.165634 4.257995 16 O 4.860755 4.188427 2.993876 2.652448 3.699339 17 O 4.426225 3.652798 3.243889 3.818857 4.583525 18 H 4.925211 4.220285 2.780946 2.170059 3.457675 19 H 4.044250 2.698486 2.146996 3.464049 4.642559 6 7 8 9 10 6 C 0.000000 7 H 4.933077 0.000000 8 H 2.180233 5.557960 0.000000 9 H 3.438134 3.704927 2.491082 0.000000 10 C 4.229974 1.083816 4.592892 2.663798 0.000000 11 C 3.691373 2.697320 5.302783 4.634397 2.886906 12 H 2.134601 4.935865 4.305249 5.003090 4.643579 13 H 1.087849 6.015019 2.463580 4.306842 5.315797 14 H 4.051897 3.721529 5.923263 5.575974 3.950639 15 S 4.880280 2.534970 5.542692 4.081183 2.312038 16 O 4.656220 2.765683 5.864256 4.813649 2.858893 17 O 4.852476 3.616109 5.106003 3.811565 3.020130 18 H 4.614622 2.103654 6.008528 4.924193 2.686316 19 H 4.869512 1.801301 4.761496 2.443243 1.082657 11 12 13 14 15 11 C 0.000000 12 H 2.657795 0.000000 13 H 4.589341 2.495527 0.000000 14 H 1.083004 2.461466 4.774537 0.000000 15 S 3.116324 4.877917 5.852660 3.807133 0.000000 16 O 2.101841 4.037085 5.570296 2.524604 1.451398 17 O 4.156321 5.299585 5.722360 4.804488 1.426081 18 H 1.084259 3.719537 5.570200 1.810853 3.053381 19 H 3.967975 5.588554 5.928703 5.026869 2.778390 16 17 18 19 16 O 0.000000 17 O 2.612758 0.000000 18 H 2.159084 4.320244 0.000000 19 H 3.692328 3.153727 3.717950 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511329 -1.174099 -0.226168 2 6 0 1.421550 -1.401814 0.544393 3 6 0 0.484565 -0.332860 0.880349 4 6 0 0.762444 1.000275 0.352918 5 6 0 1.936971 1.171340 -0.497294 6 6 0 2.777823 0.144681 -0.763316 7 1 0 -1.254687 0.133775 2.078162 8 1 0 3.214358 -1.971038 -0.469057 9 1 0 1.205875 -2.392748 0.942909 10 6 0 -0.687557 -0.616659 1.539766 11 6 0 -0.126912 2.025796 0.521269 12 1 0 2.113686 2.168650 -0.901118 13 1 0 3.662017 0.272062 -1.384115 14 1 0 -0.057166 2.948275 -0.041817 15 16 0 -2.060840 -0.279456 -0.289416 16 8 0 -1.761863 1.131605 -0.450891 17 8 0 -1.810895 -1.383521 -1.156754 18 1 0 -0.885884 2.051138 1.295180 19 1 0 -0.923969 -1.623436 1.860164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6590827 0.8135700 0.6902388 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439417642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 2nd pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.016483 0.003655 0.010440 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539281627215E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147371 0.000207275 0.000163329 2 6 0.000241551 0.000131283 -0.000208460 3 6 -0.001080491 0.000326142 0.000276974 4 6 -0.000973185 -0.001101965 0.000235796 5 6 0.000262572 0.000107065 -0.000294794 6 6 -0.000110372 -0.000303084 -0.000012632 7 1 -0.000204172 0.000074724 -0.000410315 8 1 0.000003110 -0.000003123 -0.000001953 9 1 0.000000864 -0.000003956 0.000010644 10 6 0.000789588 -0.000104170 0.000040943 11 6 0.001413633 0.000142844 0.000503105 12 1 -0.000002187 -0.000004727 0.000001968 13 1 0.000013832 -0.000001209 0.000005393 14 1 -0.000227196 0.000354944 -0.000150790 15 16 0.000578262 -0.000775679 0.000170039 16 8 -0.000258943 0.001242159 0.000098205 17 8 -0.000046124 -0.000145745 0.000184485 18 1 -0.000052896 -0.000003795 -0.000272067 19 1 -0.000200475 -0.000138985 -0.000339871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001413633 RMS 0.000424421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001802956 RMS 0.000423646 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07887 0.00682 0.00831 0.00895 0.01109 Eigenvalues --- 0.01644 0.01678 0.01972 0.02275 0.02310 Eigenvalues --- 0.02634 0.02700 0.02880 0.03045 0.03272 Eigenvalues --- 0.03687 0.06377 0.07612 0.07894 0.08545 Eigenvalues --- 0.09464 0.10296 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13781 0.14834 0.14990 0.16490 Eigenvalues --- 0.19206 0.21144 0.24427 0.26263 0.26364 Eigenvalues --- 0.26797 0.27166 0.27485 0.27955 0.28064 Eigenvalues --- 0.29642 0.40513 0.41409 0.43072 0.46021 Eigenvalues --- 0.48945 0.57392 0.63856 0.66632 0.70513 Eigenvalues --- 0.81145 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.66556 0.28617 -0.28293 0.23934 -0.21350 R18 R20 R7 A27 R9 1 0.19791 -0.16534 0.15884 -0.13477 0.13103 RFO step: Lambda0=5.776463320D-07 Lambda=-4.24595136D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00593131 RMS(Int)= 0.00001622 Iteration 2 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55863 0.00011 0.00000 0.00024 0.00024 2.55887 R2 2.73764 -0.00027 0.00000 -0.00029 -0.00029 2.73735 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76021 -0.00018 0.00000 -0.00031 -0.00031 2.75990 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05902 R6 2.75968 -0.00012 0.00000 -0.00057 -0.00057 2.75911 R7 2.59742 0.00071 0.00000 -0.00003 -0.00003 2.59739 R8 2.75902 -0.00021 0.00000 -0.00102 -0.00101 2.75801 R9 2.58484 0.00146 0.00000 0.00179 0.00179 2.58663 R10 2.55765 0.00015 0.00000 0.00041 0.00041 2.55806 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00008 -0.00008 2.05565 R13 2.04812 0.00015 0.00000 -0.00017 -0.00017 2.04795 R14 2.04592 0.00019 0.00000 0.00013 0.00013 2.04606 R15 2.04658 0.00024 0.00000 0.00053 0.00053 2.04711 R16 3.97190 0.00020 0.00000 -0.00618 -0.00618 3.96572 R17 2.04895 0.00017 0.00000 0.00075 0.00075 2.04971 R18 2.74274 0.00096 0.00000 0.00157 0.00157 2.74432 R19 2.69490 0.00023 0.00000 -0.00033 -0.00033 2.69457 R20 4.08008 0.00007 0.00000 0.00099 0.00100 4.08107 A1 2.10851 -0.00005 0.00000 0.00013 0.00013 2.10864 A2 2.12108 0.00002 0.00000 -0.00018 -0.00018 2.12090 A3 2.05358 0.00003 0.00000 0.00005 0.00005 2.05364 A4 2.12250 0.00006 0.00000 -0.00027 -0.00027 2.12222 A5 2.11813 -0.00003 0.00000 0.00002 0.00002 2.11815 A6 2.04256 -0.00002 0.00000 0.00025 0.00025 2.04282 A7 2.05212 0.00002 0.00000 -0.00004 -0.00004 2.05208 A8 2.10166 -0.00019 0.00000 0.00084 0.00084 2.10250 A9 2.12236 0.00020 0.00000 -0.00061 -0.00061 2.12175 A10 2.06048 -0.00005 0.00000 0.00062 0.00062 2.06111 A11 2.11326 0.00059 0.00000 -0.00118 -0.00118 2.11208 A12 2.10236 -0.00051 0.00000 0.00095 0.00095 2.10331 A13 2.12394 0.00009 0.00000 -0.00032 -0.00032 2.12362 A14 2.04116 -0.00004 0.00000 0.00040 0.00040 2.04156 A15 2.11803 -0.00005 0.00000 -0.00007 -0.00007 2.11796 A16 2.09828 -0.00006 0.00000 -0.00006 -0.00006 2.09822 A17 2.05749 0.00003 0.00000 0.00017 0.00017 2.05765 A18 2.12739 0.00003 0.00000 -0.00010 -0.00010 2.12729 A19 2.14312 -0.00014 0.00000 -0.00020 -0.00020 2.14292 A20 2.11787 -0.00012 0.00000 -0.00034 -0.00034 2.11753 A21 1.96340 0.00004 0.00000 -0.00051 -0.00051 1.96290 A22 2.13264 -0.00007 0.00000 0.00073 0.00071 2.13335 A23 1.70104 0.00180 0.00000 0.00448 0.00449 1.70552 A24 2.16579 -0.00028 0.00000 -0.00221 -0.00223 2.16356 A25 1.74364 -0.00115 0.00000 0.00163 0.00163 1.74527 A26 1.97826 0.00025 0.00000 0.00027 0.00025 1.97851 A27 2.27695 -0.00012 0.00000 -0.00034 -0.00034 2.27661 A28 2.12044 0.00101 0.00000 -0.00227 -0.00228 2.11817 A29 1.99068 0.00064 0.00000 -0.00453 -0.00453 1.98615 D1 -0.01485 0.00009 0.00000 0.00012 0.00012 -0.01473 D2 3.12832 0.00017 0.00000 0.00001 0.00001 3.12833 D3 3.13234 -0.00001 0.00000 -0.00007 -0.00007 3.13228 D4 -0.00768 0.00006 0.00000 -0.00018 -0.00018 -0.00785 D5 0.00239 -0.00008 0.00000 -0.00053 -0.00053 0.00186 D6 -3.13187 -0.00008 0.00000 -0.00046 -0.00046 -3.13233 D7 3.13859 0.00003 0.00000 -0.00035 -0.00035 3.13824 D8 0.00434 0.00002 0.00000 -0.00028 -0.00028 0.00405 D9 0.00108 0.00006 0.00000 0.00131 0.00131 0.00239 D10 3.01741 0.00035 0.00000 0.00294 0.00294 3.02035 D11 3.14117 -0.00002 0.00000 0.00141 0.00141 -3.14061 D12 -0.12569 0.00028 0.00000 0.00304 0.00304 -0.12265 D13 0.02371 -0.00022 0.00000 -0.00226 -0.00226 0.02145 D14 3.03830 0.00000 0.00000 0.00133 0.00133 3.03963 D15 -2.99104 -0.00049 0.00000 -0.00402 -0.00402 -2.99506 D16 0.02355 -0.00027 0.00000 -0.00043 -0.00043 0.02312 D17 2.79754 -0.00052 0.00000 -0.00039 -0.00039 2.79715 D18 0.04490 0.00018 0.00000 0.00305 0.00305 0.04795 D19 -0.47445 -0.00023 0.00000 0.00136 0.00136 -0.47309 D20 3.05610 0.00047 0.00000 0.00479 0.00479 3.06089 D21 -0.03686 0.00025 0.00000 0.00195 0.00196 -0.03491 D22 3.11613 0.00016 0.00000 0.00136 0.00136 3.11749 D23 -3.05228 -0.00006 0.00000 -0.00145 -0.00145 -3.05373 D24 0.10071 -0.00015 0.00000 -0.00205 -0.00205 0.09866 D25 -2.89342 -0.00094 0.00000 -0.01267 -0.01267 -2.90609 D26 -1.03109 -0.00111 0.00000 -0.00732 -0.00731 -1.03840 D27 0.37871 -0.00002 0.00000 -0.00059 -0.00060 0.37812 D28 0.11814 -0.00067 0.00000 -0.00903 -0.00903 0.10911 D29 1.98047 -0.00084 0.00000 -0.00367 -0.00366 1.97680 D30 -2.89291 0.00025 0.00000 0.00306 0.00305 -2.88986 D31 0.02400 -0.00010 0.00000 -0.00055 -0.00055 0.02345 D32 -3.12523 -0.00009 0.00000 -0.00062 -0.00062 -3.12585 D33 -3.12949 0.00000 0.00000 0.00008 0.00008 -3.12941 D34 0.00447 0.00001 0.00000 0.00001 0.00001 0.00447 D35 0.69549 -0.00014 0.00000 0.00243 0.00243 0.69792 D36 2.87071 0.00002 0.00000 0.00502 0.00502 2.87573 D37 -1.78097 0.00007 0.00000 -0.00030 -0.00031 -1.78128 D38 -2.34538 -0.00011 0.00000 0.00087 0.00087 -2.34451 Item Value Threshold Converged? Maximum Force 0.001803 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.019909 0.001800 NO RMS Displacement 0.005925 0.001200 NO Predicted change in Energy=-2.095073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544735 -1.107675 0.276044 2 6 0 -1.473420 -1.387203 -0.503527 3 6 0 -0.508740 -0.356087 -0.876596 4 6 0 -0.736943 0.996103 -0.375319 5 6 0 -1.893723 1.224080 0.484887 6 6 0 -2.762662 0.230644 0.785637 7 1 0 1.224350 0.031452 -2.110622 8 1 0 -3.268681 -1.876436 0.546695 9 1 0 -1.294269 -2.393290 -0.881530 10 6 0 0.643361 -0.689765 -1.547804 11 6 0 0.182241 1.989168 -0.581474 12 1 0 -2.033738 2.235406 0.867652 13 1 0 -3.633833 0.400118 1.414651 14 1 0 0.144939 2.930924 -0.047423 15 16 0 2.060651 -0.342692 0.266575 16 8 0 1.802523 1.080643 0.394879 17 8 0 1.791229 -1.416278 1.165480 18 1 0 0.928581 1.970215 -1.368302 19 1 0 0.841816 -1.709470 -1.852955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354098 0.000000 3 C 2.457385 1.460476 0.000000 4 C 2.849257 2.497795 1.460059 0.000000 5 C 2.429920 2.823546 2.503746 1.459476 0.000000 6 C 1.448542 2.437522 2.861370 2.457089 1.353669 7 H 4.604322 3.445766 2.162546 2.790788 4.228642 8 H 1.090112 2.136651 3.457528 3.938438 3.392275 9 H 2.134585 1.089584 2.183410 3.472009 3.913031 10 C 3.696623 2.461239 1.374481 2.474290 3.772457 11 C 4.214519 3.761272 2.462676 1.368787 2.456036 12 H 3.433265 3.913743 3.476185 2.182322 1.090364 13 H 2.180825 3.397249 3.948147 3.457045 2.138072 14 H 4.863051 4.633934 3.452430 2.151457 2.711608 15 S 4.668497 3.764800 2.812257 3.167165 4.259050 16 O 4.868419 4.198714 3.003794 2.655041 3.700124 17 O 4.436994 3.666656 3.253297 3.819071 4.584056 18 H 4.923536 4.217784 2.778371 2.169995 3.457807 19 H 4.045184 2.699098 2.146840 3.463525 4.642671 6 7 8 9 10 6 C 0.000000 7 H 4.931963 0.000000 8 H 2.180122 5.557761 0.000000 9 H 3.438118 3.705871 2.491038 0.000000 10 C 4.230022 1.083728 4.593386 2.664644 0.000000 11 C 3.692405 2.693870 5.303256 4.634227 2.884980 12 H 2.134743 4.933829 4.305269 5.003128 4.643050 13 H 1.087805 6.013768 2.463611 4.306871 5.315860 14 H 4.054584 3.718717 5.925918 5.578021 3.950818 15 S 4.884924 2.547636 5.552713 4.096167 2.328334 16 O 4.660054 2.777160 5.872349 4.825718 2.872632 17 O 4.857423 3.626309 5.118333 3.829504 3.034359 18 H 4.614199 2.096979 6.006742 4.921198 2.681243 19 H 4.870161 1.800981 4.762603 2.444204 1.082728 11 12 13 14 15 11 C 0.000000 12 H 2.659166 0.000000 13 H 4.590426 2.495555 0.000000 14 H 1.083285 2.463279 4.777213 0.000000 15 S 3.112103 4.875644 5.856363 3.805931 0.000000 16 O 2.098571 4.034092 5.572882 2.523243 1.452231 17 O 4.151838 5.296591 5.726489 4.804121 1.425906 18 H 1.084657 3.720907 5.570067 1.811568 3.050236 19 H 3.966311 5.588610 5.929505 5.027807 2.801080 16 17 18 19 16 O 0.000000 17 O 2.613153 0.000000 18 H 2.159610 4.316544 0.000000 19 H 3.709507 3.177782 3.712478 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518265 -1.166862 -0.232578 2 6 0 1.431851 -1.400990 0.541031 3 6 0 0.491097 -0.336917 0.881210 4 6 0 0.760367 0.997533 0.353470 5 6 0 1.931679 1.176128 -0.498704 6 6 0 2.776980 0.153814 -0.768445 7 1 0 -1.243813 0.122985 2.087519 8 1 0 3.224293 -1.960156 -0.478658 9 1 0 1.222096 -2.393522 0.938619 10 6 0 -0.676383 -0.625398 1.546766 11 6 0 -0.134185 2.018737 0.528101 12 1 0 2.102502 2.174824 -0.901594 13 1 0 3.658841 0.286511 -1.391367 14 1 0 -0.066311 2.947311 -0.025661 15 16 0 -2.065006 -0.280754 -0.290102 16 8 0 -1.767810 1.132147 -0.446181 17 8 0 -1.814889 -1.380419 -1.162676 18 1 0 -0.888906 2.036626 1.306920 19 1 0 -0.905038 -1.632620 1.871605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573251 0.8106903 0.6893004 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0728099965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 2nd pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001772 -0.000932 -0.001172 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540732174045E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005540 -0.000003852 -0.000007505 2 6 -0.000008843 -0.000015102 0.000016721 3 6 0.000147884 -0.000021165 0.000014814 4 6 -0.000028265 0.000082857 -0.000023771 5 6 -0.000000406 -0.000009753 -0.000001308 6 6 0.000004013 0.000004949 0.000000758 7 1 0.000038197 -0.000039754 0.000080357 8 1 0.000000420 -0.000000067 0.000000039 9 1 -0.000000420 0.000001548 -0.000001244 10 6 -0.000024812 0.000064555 0.000090437 11 6 0.000129072 -0.000034822 0.000044255 12 1 -0.000000991 -0.000000477 0.000000413 13 1 -0.000000432 0.000000996 -0.000001120 14 1 -0.000042072 -0.000017263 0.000018725 15 16 -0.000178777 -0.000024702 -0.000182278 16 8 -0.000077454 -0.000070941 -0.000100945 17 8 0.000002261 0.000027248 -0.000045988 18 1 -0.000028734 0.000010144 0.000001036 19 1 0.000063818 0.000045603 0.000096605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182278 RMS 0.000056600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000786942 RMS 0.000173495 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08340 0.00379 0.00775 0.00858 0.01108 Eigenvalues --- 0.01359 0.01684 0.01885 0.02203 0.02280 Eigenvalues --- 0.02418 0.02713 0.02861 0.03038 0.03213 Eigenvalues --- 0.03626 0.06299 0.07819 0.07947 0.08546 Eigenvalues --- 0.09549 0.10295 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13782 0.14835 0.15014 0.16492 Eigenvalues --- 0.19274 0.22570 0.24779 0.26264 0.26366 Eigenvalues --- 0.26807 0.27165 0.27491 0.28012 0.28067 Eigenvalues --- 0.29663 0.40550 0.41533 0.43214 0.46021 Eigenvalues --- 0.49319 0.58426 0.63856 0.66633 0.70566 Eigenvalues --- 0.83150 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 R18 1 -0.67743 0.25445 -0.24965 0.24424 0.19932 D17 A29 R7 R20 A25 1 -0.19283 -0.16506 0.15269 -0.14837 0.14339 RFO step: Lambda0=3.798475606D-06 Lambda=-5.72905850D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199565 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55887 0.00001 0.00000 -0.00012 -0.00012 2.55875 R2 2.73735 0.00004 0.00000 0.00016 0.00016 2.73750 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.75990 0.00000 0.00000 0.00018 0.00018 2.76008 R5 2.05902 0.00000 0.00000 0.00003 0.00003 2.05904 R6 2.75911 -0.00013 0.00000 0.00045 0.00045 2.75956 R7 2.59739 -0.00008 0.00000 -0.00030 -0.00030 2.59709 R8 2.75801 -0.00002 0.00000 0.00031 0.00031 2.75832 R9 2.58663 -0.00017 0.00000 -0.00059 -0.00059 2.58604 R10 2.55806 0.00001 0.00000 -0.00015 -0.00015 2.55791 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00002 0.00002 2.05568 R13 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R14 2.04606 -0.00006 0.00000 -0.00003 -0.00003 2.04603 R15 2.04711 0.00000 0.00000 -0.00003 -0.00003 2.04708 R16 3.96572 -0.00026 0.00000 0.00688 0.00688 3.97260 R17 2.04971 -0.00002 0.00000 -0.00021 -0.00021 2.04949 R18 2.74432 -0.00001 0.00000 -0.00071 -0.00071 2.74361 R19 2.69457 -0.00005 0.00000 -0.00003 -0.00003 2.69454 R20 4.08107 -0.00006 0.00000 0.00047 0.00047 4.08154 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12090 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A4 2.12222 -0.00004 0.00000 0.00010 0.00010 2.12233 A5 2.11815 0.00002 0.00000 -0.00001 -0.00001 2.11814 A6 2.04282 0.00002 0.00000 -0.00010 -0.00010 2.04272 A7 2.05208 0.00003 0.00000 -0.00003 -0.00003 2.05204 A8 2.10250 0.00013 0.00000 -0.00026 -0.00026 2.10224 A9 2.12175 -0.00018 0.00000 0.00032 0.00032 2.12207 A10 2.06111 0.00005 0.00000 -0.00022 -0.00022 2.06089 A11 2.11208 -0.00037 0.00000 0.00034 0.00034 2.11242 A12 2.10331 0.00030 0.00000 -0.00015 -0.00015 2.10316 A13 2.12362 -0.00005 0.00000 0.00014 0.00014 2.12376 A14 2.04156 0.00003 0.00000 -0.00014 -0.00014 2.04142 A15 2.11796 0.00002 0.00000 0.00000 0.00000 2.11796 A16 2.09822 0.00000 0.00000 0.00004 0.00004 2.09826 A17 2.05765 0.00000 0.00000 -0.00007 -0.00007 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.14292 0.00004 0.00000 0.00023 0.00023 2.14314 A20 2.11753 0.00004 0.00000 0.00029 0.00029 2.11782 A21 1.96290 -0.00003 0.00000 0.00007 0.00007 1.96296 A22 2.13335 0.00000 0.00000 -0.00034 -0.00034 2.13301 A23 1.70552 -0.00079 0.00000 -0.00122 -0.00122 1.70431 A24 2.16356 0.00009 0.00000 0.00059 0.00059 2.16414 A25 1.74527 0.00063 0.00000 0.00209 0.00209 1.74736 A26 1.97851 -0.00007 0.00000 0.00003 0.00003 1.97854 A27 2.27661 0.00004 0.00000 0.00045 0.00045 2.27706 A28 2.11817 -0.00049 0.00000 0.00020 0.00020 2.11837 A29 1.98615 -0.00034 0.00000 0.00096 0.00096 1.98711 D1 -0.01473 -0.00004 0.00000 0.00001 0.00001 -0.01472 D2 3.12833 -0.00008 0.00000 0.00007 0.00007 3.12840 D3 3.13228 0.00001 0.00000 0.00000 0.00000 3.13228 D4 -0.00785 -0.00003 0.00000 0.00006 0.00006 -0.00779 D5 0.00186 0.00003 0.00000 -0.00017 -0.00017 0.00169 D6 -3.13233 0.00004 0.00000 -0.00020 -0.00020 -3.13253 D7 3.13824 -0.00002 0.00000 -0.00016 -0.00016 3.13808 D8 0.00405 -0.00001 0.00000 -0.00019 -0.00019 0.00386 D9 0.00239 -0.00002 0.00000 0.00036 0.00036 0.00275 D10 3.02035 -0.00016 0.00000 0.00059 0.00059 3.02094 D11 -3.14061 0.00001 0.00000 0.00031 0.00031 -3.14030 D12 -0.12265 -0.00013 0.00000 0.00053 0.00053 -0.12211 D13 0.02145 0.00009 0.00000 -0.00057 -0.00057 0.02088 D14 3.03963 0.00000 0.00000 -0.00083 -0.00083 3.03880 D15 -2.99506 0.00021 0.00000 -0.00075 -0.00075 -2.99582 D16 0.02312 0.00012 0.00000 -0.00102 -0.00102 0.02210 D17 2.79715 0.00014 0.00000 0.00108 0.00108 2.79824 D18 0.04795 -0.00003 0.00000 -0.00077 -0.00077 0.04717 D19 -0.47309 0.00001 0.00000 0.00129 0.00129 -0.47180 D20 3.06089 -0.00016 0.00000 -0.00057 -0.00057 3.06032 D21 -0.03491 -0.00010 0.00000 0.00043 0.00043 -0.03448 D22 3.11749 -0.00007 0.00000 0.00039 0.00039 3.11788 D23 -3.05373 0.00004 0.00000 0.00066 0.00066 -3.05308 D24 0.09866 0.00007 0.00000 0.00062 0.00062 0.09928 D25 -2.90609 0.00031 0.00000 0.00082 0.00082 -2.90527 D26 -1.03840 0.00053 0.00000 0.00242 0.00242 -1.03598 D27 0.37812 0.00012 0.00000 -0.00174 -0.00174 0.37638 D28 0.10911 0.00020 0.00000 0.00055 0.00055 0.10966 D29 1.97680 0.00042 0.00000 0.00215 0.00215 1.97895 D30 -2.88986 0.00001 0.00000 -0.00201 -0.00201 -2.89187 D31 0.02345 0.00004 0.00000 -0.00006 -0.00006 0.02340 D32 -3.12585 0.00004 0.00000 -0.00003 -0.00003 -3.12588 D33 -3.12941 0.00001 0.00000 -0.00002 -0.00002 -3.12943 D34 0.00447 0.00000 0.00000 0.00001 0.00001 0.00448 D35 0.69792 0.00006 0.00000 -0.00063 -0.00063 0.69729 D36 2.87573 0.00000 0.00000 -0.00077 -0.00077 2.87496 D37 -1.78128 -0.00002 0.00000 -0.00015 -0.00016 -1.78143 D38 -2.34451 0.00005 0.00000 -0.00002 -0.00002 -2.34453 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.007175 0.001800 NO RMS Displacement 0.001998 0.001200 NO Predicted change in Energy=-9.652172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544110 -1.107574 0.276815 2 6 0 -1.472486 -1.386948 -0.502272 3 6 0 -0.508386 -0.355453 -0.876173 4 6 0 -0.737424 0.997156 -0.375716 5 6 0 -1.894893 1.224868 0.483917 6 6 0 -2.763157 0.231113 0.785194 7 1 0 1.224799 0.031850 -2.110127 8 1 0 -3.267546 -1.876614 0.548043 9 1 0 -1.292520 -2.393235 -0.879401 10 6 0 0.643495 -0.689193 -1.547403 11 6 0 0.181085 1.990487 -0.581511 12 1 0 -2.035791 2.236428 0.865762 13 1 0 -3.634700 0.400463 1.413747 14 1 0 0.142917 2.932012 -0.047145 15 16 0 2.060584 -0.345493 0.264544 16 8 0 1.803916 1.077587 0.394359 17 8 0 1.791217 -1.420075 1.162248 18 1 0 0.929180 1.971536 -1.366516 19 1 0 0.842768 -1.709059 -1.851416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354033 0.000000 3 C 2.457486 1.460573 0.000000 4 C 2.849526 2.498057 1.460297 0.000000 5 C 2.429951 2.823577 2.503929 1.459642 0.000000 6 C 1.448625 2.437524 2.861501 2.457260 1.353587 7 H 4.604396 3.445800 2.162540 2.791115 4.229047 8 H 1.090113 2.136627 3.457641 3.938705 3.392267 9 H 2.134534 1.089599 2.183445 3.472259 3.913076 10 C 3.696436 2.461003 1.374323 2.474583 3.772705 11 C 4.214427 3.761335 2.462849 1.368472 2.455809 12 H 3.433306 3.913782 3.476370 2.182388 1.090372 13 H 2.180865 3.397225 3.948288 3.457228 2.138026 14 H 4.862439 4.633582 3.452377 2.150959 2.710911 15 S 4.667347 3.762343 2.810862 3.168832 4.261451 16 O 4.867656 4.196748 3.002432 2.656670 3.702824 17 O 4.435843 3.663807 3.252192 3.821304 4.587294 18 H 4.923941 4.218333 2.778832 2.169947 3.457891 19 H 4.045009 2.698953 2.146851 3.463857 4.642898 6 7 8 9 10 6 C 0.000000 7 H 4.932179 0.000000 8 H 2.180175 5.557812 0.000000 9 H 3.438146 3.705756 2.491027 0.000000 10 C 4.230041 1.083733 4.593158 2.664234 0.000000 11 C 3.692132 2.694858 5.303151 4.634357 2.885733 12 H 2.134675 4.934322 4.305261 5.003181 4.643404 13 H 1.087817 6.014008 2.463599 4.306864 5.315892 14 H 4.053752 3.719852 5.925233 5.577758 3.951515 15 S 4.885901 2.545582 5.551007 4.092086 2.325817 16 O 4.661268 2.775139 5.871170 4.822550 2.870284 17 O 4.859106 3.624549 5.116322 3.824239 3.032105 18 H 4.614356 2.098268 6.007187 4.921835 2.682129 19 H 4.870183 1.801013 4.762369 2.443843 1.082710 11 12 13 14 15 11 C 0.000000 12 H 2.658878 0.000000 13 H 4.590147 2.495509 0.000000 14 H 1.083270 2.462521 4.776331 0.000000 15 S 3.115306 4.879352 5.857763 3.810070 0.000000 16 O 2.102211 4.038377 5.574602 2.528386 1.451856 17 O 4.155136 5.301312 5.728716 4.808345 1.425889 18 H 1.084545 3.720792 5.570201 1.811481 3.051075 19 H 3.967004 5.588921 5.929510 5.028392 2.796369 16 17 18 19 16 O 0.000000 17 O 2.613069 0.000000 18 H 2.159859 4.317497 0.000000 19 H 3.705767 3.172576 3.713405 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515970 -1.170329 -0.231216 2 6 0 1.428433 -1.401721 0.541525 3 6 0 0.489768 -0.335391 0.880819 4 6 0 0.762317 0.998463 0.352598 5 6 0 1.935084 1.173981 -0.498500 6 6 0 2.778226 0.149709 -0.767157 7 1 0 -1.245208 0.128371 2.085545 8 1 0 3.220359 -1.965297 -0.476591 9 1 0 1.216049 -2.393677 0.939196 10 6 0 -0.678342 -0.621343 1.546035 11 6 0 -0.130016 2.021525 0.525232 12 1 0 2.108619 2.172190 -0.901458 13 1 0 3.661024 0.280188 -1.389241 14 1 0 -0.059470 2.949119 -0.029805 15 16 0 -2.065264 -0.279809 -0.289510 16 8 0 -1.767166 1.132194 -0.448482 17 8 0 -1.816495 -1.381794 -1.159511 18 1 0 -0.886894 2.041484 1.301747 19 1 0 -0.909608 -1.628006 1.870699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575110 0.8108322 0.6889988 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0701268974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 2nd pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000758 0.000117 0.000590 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825726421E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005408 0.000008244 0.000005154 2 6 0.000008427 0.000001324 -0.000004373 3 6 -0.000014526 0.000007754 0.000018107 4 6 -0.000044438 -0.000034034 -0.000000512 5 6 0.000011600 0.000004309 -0.000013442 6 6 -0.000003901 -0.000012706 -0.000000366 7 1 -0.000002469 -0.000004107 0.000002518 8 1 0.000000177 0.000000068 0.000000024 9 1 0.000000272 0.000000142 0.000000383 10 6 0.000025212 0.000013353 0.000010184 11 6 0.000087557 -0.000002888 0.000035726 12 1 -0.000000213 -0.000000227 -0.000000137 13 1 0.000000479 -0.000000064 -0.000000069 14 1 -0.000021895 0.000013020 -0.000006176 15 16 -0.000013109 -0.000050908 -0.000026604 16 8 -0.000020531 0.000052098 -0.000010265 17 8 -0.000000416 0.000002208 -0.000003807 18 1 -0.000007930 -0.000001635 -0.000011751 19 1 0.000001112 0.000004048 0.000005408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087557 RMS 0.000019658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071288 RMS 0.000019543 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06836 0.00136 0.00734 0.00854 0.01103 Eigenvalues --- 0.01236 0.01695 0.01855 0.02209 0.02280 Eigenvalues --- 0.02431 0.02696 0.02788 0.03038 0.03172 Eigenvalues --- 0.03603 0.06243 0.07817 0.07911 0.08542 Eigenvalues --- 0.09547 0.10294 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13782 0.14835 0.15007 0.16492 Eigenvalues --- 0.19274 0.22253 0.24641 0.26264 0.26364 Eigenvalues --- 0.26801 0.27160 0.27490 0.27997 0.28065 Eigenvalues --- 0.29601 0.40539 0.41530 0.43174 0.46004 Eigenvalues --- 0.49310 0.58369 0.63856 0.66625 0.70561 Eigenvalues --- 0.83022 Eigenvectors required to have negative eigenvalues: R16 D19 D30 D27 D17 1 -0.64219 -0.27048 0.23479 0.23034 -0.21289 R18 A29 A25 D18 R7 1 0.19552 -0.17894 0.16843 0.15987 0.15302 RFO step: Lambda0=1.543143362D-07 Lambda=-1.82133456D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130044 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00003 -0.00003 2.55872 R2 2.73750 0.00000 0.00000 0.00005 0.00005 2.73756 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76008 -0.00001 0.00000 0.00003 0.00003 2.76012 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75956 -0.00004 0.00000 0.00016 0.00016 2.75972 R7 2.59709 0.00001 0.00000 -0.00014 -0.00014 2.59695 R8 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75836 R9 2.58604 0.00003 0.00000 -0.00016 -0.00016 2.58588 R10 2.55791 0.00001 0.00000 -0.00003 -0.00003 2.55788 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04796 -0.00001 0.00000 -0.00002 -0.00002 2.04794 R14 2.04603 -0.00001 0.00000 -0.00002 -0.00002 2.04601 R15 2.04708 0.00001 0.00000 -0.00001 -0.00001 2.04707 R16 3.97260 -0.00004 0.00000 0.00290 0.00290 3.97550 R17 2.04949 0.00000 0.00000 0.00001 0.00001 2.04950 R18 2.74361 0.00005 0.00000 -0.00009 -0.00009 2.74352 R19 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 R20 4.08154 -0.00001 0.00000 0.00018 0.00018 4.08172 A1 2.10862 0.00000 0.00000 0.00002 0.00002 2.10864 A2 2.12095 0.00000 0.00000 0.00000 0.00000 2.12095 A3 2.05360 0.00000 0.00000 -0.00002 -0.00002 2.05358 A4 2.12233 -0.00001 0.00000 -0.00002 -0.00002 2.12231 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 0.00001 0.00001 2.04272 A7 2.05204 0.00001 0.00000 0.00000 0.00000 2.05204 A8 2.10224 0.00002 0.00000 0.00007 0.00007 2.10231 A9 2.12207 -0.00003 0.00000 -0.00003 -0.00003 2.12204 A10 2.06089 0.00001 0.00000 0.00000 0.00000 2.06089 A11 2.11242 -0.00005 0.00000 -0.00012 -0.00012 2.11230 A12 2.10316 0.00004 0.00000 0.00019 0.00019 2.10335 A13 2.12376 -0.00001 0.00000 -0.00002 -0.00002 2.12374 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00002 0.00002 2.11798 A16 2.09826 0.00000 0.00000 0.00003 0.00003 2.09829 A17 2.05758 0.00000 0.00000 -0.00003 -0.00003 2.05755 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14314 0.00000 0.00000 0.00010 0.00010 2.14324 A20 2.11782 0.00000 0.00000 0.00009 0.00009 2.11791 A21 1.96296 0.00000 0.00000 -0.00006 -0.00006 1.96291 A22 2.13301 0.00000 0.00000 0.00005 0.00005 2.13306 A23 1.70431 -0.00007 0.00000 -0.00044 -0.00044 1.70387 A24 2.16414 0.00000 0.00000 -0.00005 -0.00005 2.16409 A25 1.74736 0.00007 0.00000 0.00228 0.00228 1.74963 A26 1.97854 0.00000 0.00000 -0.00008 -0.00008 1.97846 A27 2.27706 0.00000 0.00000 0.00011 0.00011 2.27717 A28 2.11837 -0.00006 0.00000 -0.00073 -0.00073 2.11764 A29 1.98711 -0.00004 0.00000 -0.00125 -0.00125 1.98586 D1 -0.01472 0.00000 0.00000 -0.00022 -0.00022 -0.01494 D2 3.12840 -0.00001 0.00000 -0.00037 -0.00037 3.12803 D3 3.13228 0.00000 0.00000 -0.00010 -0.00010 3.13217 D4 -0.00779 0.00000 0.00000 -0.00024 -0.00024 -0.00804 D5 0.00169 0.00000 0.00000 -0.00033 -0.00033 0.00135 D6 -3.13253 0.00000 0.00000 -0.00024 -0.00024 -3.13277 D7 3.13808 0.00000 0.00000 -0.00045 -0.00045 3.13763 D8 0.00386 0.00000 0.00000 -0.00035 -0.00035 0.00351 D9 0.00275 0.00000 0.00000 0.00101 0.00101 0.00376 D10 3.02094 -0.00001 0.00000 0.00133 0.00133 3.02226 D11 -3.14030 0.00000 0.00000 0.00115 0.00115 -3.13915 D12 -0.12211 -0.00001 0.00000 0.00146 0.00146 -0.12065 D13 0.02088 0.00001 0.00000 -0.00124 -0.00124 0.01964 D14 3.03880 0.00000 0.00000 -0.00059 -0.00059 3.03821 D15 -2.99582 0.00002 0.00000 -0.00157 -0.00157 -2.99738 D16 0.02210 0.00001 0.00000 -0.00092 -0.00092 0.02119 D17 2.79824 0.00000 0.00000 0.00077 0.00077 2.79901 D18 0.04717 0.00000 0.00000 0.00037 0.00037 0.04754 D19 -0.47180 -0.00001 0.00000 0.00110 0.00110 -0.47070 D20 3.06032 -0.00001 0.00000 0.00070 0.00070 3.06102 D21 -0.03448 -0.00001 0.00000 0.00074 0.00074 -0.03373 D22 3.11788 -0.00001 0.00000 0.00058 0.00058 3.11846 D23 -3.05308 0.00000 0.00000 0.00012 0.00012 -3.05296 D24 0.09928 0.00001 0.00000 -0.00004 -0.00004 0.09924 D25 -2.90527 0.00001 0.00000 -0.00245 -0.00245 -2.90772 D26 -1.03598 0.00005 0.00000 0.00005 0.00005 -1.03593 D27 0.37638 0.00002 0.00000 -0.00169 -0.00169 0.37469 D28 0.10966 0.00001 0.00000 -0.00180 -0.00180 0.10786 D29 1.97895 0.00004 0.00000 0.00070 0.00070 1.97966 D30 -2.89187 0.00001 0.00000 -0.00104 -0.00104 -2.89291 D31 0.02340 0.00000 0.00000 0.00006 0.00006 0.02345 D32 -3.12588 0.00000 0.00000 -0.00004 -0.00004 -3.12592 D33 -3.12943 0.00000 0.00000 0.00022 0.00022 -3.12921 D34 0.00448 0.00000 0.00000 0.00012 0.00012 0.00461 D35 0.69729 0.00000 0.00000 0.00152 0.00152 0.69882 D36 2.87496 0.00000 0.00000 0.00210 0.00210 2.87706 D37 -1.78143 0.00000 0.00000 -0.00149 -0.00149 -1.78293 D38 -2.34453 0.00001 0.00000 -0.00085 -0.00085 -2.34537 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004371 0.001800 NO RMS Displacement 0.001300 0.001200 NO Predicted change in Energy=-1.390947D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543880 -1.107520 0.277267 2 6 0 -1.471896 -1.386976 -0.501269 3 6 0 -0.508226 -0.355256 -0.875726 4 6 0 -0.737444 0.997437 -0.375339 5 6 0 -1.895520 1.225276 0.483470 6 6 0 -2.763654 0.231426 0.784733 7 1 0 1.224457 0.032695 -2.110150 8 1 0 -3.267048 -1.876692 0.548837 9 1 0 -1.291214 -2.393505 -0.877416 10 6 0 0.643253 -0.688616 -1.547680 11 6 0 0.181057 1.990657 -0.581138 12 1 0 -2.036857 2.236966 0.864806 13 1 0 -3.635618 0.400836 1.412690 14 1 0 0.141613 2.933117 -0.048527 15 16 0 2.060813 -0.346517 0.263852 16 8 0 1.804452 1.076373 0.395804 17 8 0 1.791962 -1.422388 1.160140 18 1 0 0.930177 1.970850 -1.365150 19 1 0 0.842522 -1.708307 -1.852253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354017 0.000000 3 C 2.457475 1.460591 0.000000 4 C 2.849552 2.498140 1.460379 0.000000 5 C 2.429985 2.823655 2.504013 1.459659 0.000000 6 C 1.448654 2.437553 2.861517 2.457248 1.353571 7 H 4.604369 3.445908 2.162521 2.790941 4.228874 8 H 1.090114 2.136613 3.457637 3.938733 3.392281 9 H 2.134531 1.089602 2.183468 3.472352 3.913154 10 C 3.696448 2.461004 1.374247 2.474568 3.772787 11 C 4.214361 3.761255 2.462762 1.368387 2.455885 12 H 3.433345 3.913859 3.476460 2.182398 1.090371 13 H 2.180875 3.397235 3.948305 3.457224 2.138012 14 H 4.862588 4.633745 3.452528 2.150908 2.711024 15 S 4.667172 3.761382 2.810458 3.169388 4.262784 16 O 4.867384 4.196103 3.002470 2.657467 3.704005 17 O 4.436004 3.662554 3.251828 3.822454 4.589720 18 H 4.923714 4.217966 2.778364 2.169842 3.458010 19 H 4.045184 2.699063 2.146828 3.463903 4.643101 6 7 8 9 10 6 C 0.000000 7 H 4.932025 0.000000 8 H 2.180186 5.557841 0.000000 9 H 3.438180 3.706032 2.491028 0.000000 10 C 4.230088 1.083725 4.593187 2.664219 0.000000 11 C 3.692130 2.694471 5.303080 4.634246 2.885538 12 H 2.134674 4.934100 4.305274 5.003257 4.643501 13 H 1.087820 6.013839 2.463578 4.306874 5.315961 14 H 4.053891 3.719582 5.925376 5.577899 3.951716 15 S 4.886800 2.545423 5.550563 4.090077 2.325544 16 O 4.661845 2.775871 5.870616 4.821233 2.870661 17 O 4.861036 3.624103 5.116021 3.821083 3.031541 18 H 4.614323 2.097158 6.006964 4.921387 2.681120 19 H 4.870397 1.800965 4.762579 2.443896 1.082702 11 12 13 14 15 11 C 0.000000 12 H 2.659053 0.000000 13 H 4.590196 2.495514 0.000000 14 H 1.083265 2.462628 4.776514 0.000000 15 S 3.116067 4.881232 5.858984 3.812730 0.000000 16 O 2.103745 4.040123 5.575372 2.531791 1.451808 17 O 4.156434 5.304522 5.731192 4.811960 1.425872 18 H 1.084549 3.721130 5.570263 1.811432 3.049946 19 H 3.966813 5.589133 5.929762 5.028670 2.795820 16 17 18 19 16 O 0.000000 17 O 2.613077 0.000000 18 H 2.159955 4.316692 0.000000 19 H 3.705876 3.171388 3.712298 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515050 -1.171838 -0.231122 2 6 0 1.426861 -1.402360 0.540933 3 6 0 0.489355 -0.335047 0.880419 4 6 0 0.763153 0.998582 0.352046 5 6 0 1.936788 1.173195 -0.498068 6 6 0 2.779089 0.148159 -0.766369 7 1 0 -1.244958 0.130875 2.085230 8 1 0 3.218626 -1.967505 -0.476568 9 1 0 1.212971 -2.394324 0.937784 10 6 0 -0.678668 -0.619621 1.546222 11 6 0 -0.128450 2.022223 0.524337 12 1 0 2.111559 2.171324 -0.900686 13 1 0 3.662499 0.277926 -1.387737 14 1 0 -0.055848 2.950593 -0.029125 15 16 0 -2.065560 -0.279011 -0.289171 16 8 0 -1.766688 1.132510 -0.450512 17 8 0 -1.818031 -1.382593 -1.157473 18 1 0 -0.886477 2.042044 1.299740 19 1 0 -0.910723 -1.625862 1.871605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576227 0.8107856 0.6887816 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610766112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 2nd pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000267 0.000016 0.000282 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540810872758E-02 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003908 -0.000004421 0.000003202 2 6 -0.000000706 0.000000268 0.000001737 3 6 -0.000006342 -0.000005153 0.000022080 4 6 0.000007802 0.000009372 -0.000033456 5 6 -0.000003982 -0.000001445 0.000008842 6 6 0.000001477 0.000005505 -0.000000204 7 1 -0.000003939 0.000007468 -0.000010894 8 1 -0.000000508 0.000000344 -0.000000264 9 1 -0.000004550 0.000001528 -0.000008170 10 6 -0.000011398 -0.000011658 -0.000032956 11 6 -0.000068095 0.000036156 -0.000052443 12 1 -0.000000462 0.000000824 -0.000001977 13 1 -0.000000424 -0.000000365 0.000000085 14 1 0.000027180 -0.000023950 0.000041498 15 16 0.000036251 0.000028226 0.000055729 16 8 0.000017721 -0.000031461 -0.000016102 17 8 -0.000000006 -0.000006217 0.000008909 18 1 0.000005750 0.000005885 0.000010764 19 1 0.000000325 -0.000010908 0.000003621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068095 RMS 0.000019903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000128919 RMS 0.000030850 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08488 0.00619 0.00767 0.00870 0.01100 Eigenvalues --- 0.01568 0.01701 0.01920 0.02259 0.02283 Eigenvalues --- 0.02498 0.02711 0.02886 0.03039 0.03232 Eigenvalues --- 0.03594 0.06287 0.07831 0.07937 0.08545 Eigenvalues --- 0.09549 0.10295 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13787 0.14835 0.15012 0.16492 Eigenvalues --- 0.19275 0.22543 0.24753 0.26264 0.26366 Eigenvalues --- 0.26805 0.27162 0.27490 0.28010 0.28066 Eigenvalues --- 0.29639 0.40545 0.41541 0.43208 0.46007 Eigenvalues --- 0.49327 0.58494 0.63856 0.66622 0.70568 Eigenvalues --- 0.83297 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.68099 -0.26307 0.26302 0.24742 -0.20203 R18 R7 A29 R20 A27 1 0.19703 0.15200 -0.14917 -0.14175 -0.13213 RFO step: Lambda0=2.009630102D-07 Lambda=-4.95700880D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086544 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 0.00000 0.00000 0.00002 0.00002 2.55874 R2 2.73756 0.00000 0.00000 -0.00004 -0.00004 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00002 -0.00002 2.76010 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75972 0.00003 0.00000 -0.00011 -0.00011 2.75960 R7 2.59695 0.00001 0.00000 0.00009 0.00009 2.59704 R8 2.75836 0.00001 0.00000 -0.00002 -0.00002 2.75834 R9 2.58588 0.00001 0.00000 0.00014 0.00014 2.58601 R10 2.55788 -0.00001 0.00000 0.00002 0.00002 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00001 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00001 0.00000 0.00001 0.00001 2.04602 R15 2.04707 0.00000 0.00000 0.00003 0.00003 2.04710 R16 3.97550 0.00006 0.00000 -0.00168 -0.00168 3.97382 R17 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R18 2.74352 -0.00002 0.00000 0.00006 0.00006 2.74358 R19 2.69451 0.00001 0.00000 0.00001 0.00001 2.69452 R20 4.08172 0.00001 0.00000 -0.00024 -0.00024 4.08148 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05358 0.00000 0.00000 0.00002 0.00002 2.05360 A4 2.12231 0.00001 0.00000 0.00002 0.00002 2.12233 A5 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11814 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10231 -0.00003 0.00000 -0.00007 -0.00007 2.10224 A9 2.12204 0.00003 0.00000 0.00004 0.00004 2.12208 A10 2.06089 -0.00001 0.00000 -0.00002 -0.00002 2.06087 A11 2.11230 0.00007 0.00000 0.00014 0.00014 2.11244 A12 2.10335 -0.00006 0.00000 -0.00019 -0.00019 2.10317 A13 2.12374 0.00001 0.00000 0.00003 0.00003 2.12377 A14 2.04141 -0.00001 0.00000 0.00000 0.00000 2.04141 A15 2.11798 0.00000 0.00000 -0.00003 -0.00003 2.11795 A16 2.09829 0.00000 0.00000 -0.00002 -0.00002 2.09827 A17 2.05755 0.00000 0.00000 0.00002 0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14324 -0.00001 0.00000 -0.00008 -0.00008 2.14316 A20 2.11791 0.00000 0.00000 -0.00006 -0.00006 2.11784 A21 1.96291 0.00001 0.00000 0.00010 0.00010 1.96301 A22 2.13306 -0.00001 0.00000 -0.00015 -0.00015 2.13291 A23 1.70387 0.00013 0.00000 0.00042 0.00042 1.70429 A24 2.16409 -0.00001 0.00000 0.00007 0.00007 2.16416 A25 1.74963 -0.00012 0.00000 -0.00160 -0.00160 1.74804 A26 1.97846 0.00002 0.00000 0.00015 0.00015 1.97861 A27 2.27717 0.00000 0.00000 -0.00005 -0.00005 2.27712 A28 2.11764 0.00012 0.00000 0.00060 0.00060 2.11824 A29 1.98586 0.00009 0.00000 0.00116 0.00116 1.98702 D1 -0.01494 0.00001 0.00000 0.00022 0.00022 -0.01472 D2 3.12803 0.00001 0.00000 0.00037 0.00037 3.12840 D3 3.13217 0.00000 0.00000 0.00010 0.00010 3.13227 D4 -0.00804 0.00001 0.00000 0.00025 0.00025 -0.00779 D5 0.00135 0.00000 0.00000 0.00018 0.00018 0.00153 D6 -3.13277 -0.00001 0.00000 0.00008 0.00008 -3.13269 D7 3.13763 0.00000 0.00000 0.00030 0.00030 3.13793 D8 0.00351 0.00000 0.00000 0.00020 0.00020 0.00371 D9 0.00376 0.00000 0.00000 -0.00069 -0.00069 0.00307 D10 3.02226 0.00002 0.00000 -0.00083 -0.00083 3.02144 D11 -3.13915 -0.00001 0.00000 -0.00083 -0.00083 -3.13999 D12 -0.12065 0.00001 0.00000 -0.00097 -0.00097 -0.12162 D13 0.01964 -0.00001 0.00000 0.00075 0.00075 0.02040 D14 3.03821 -0.00001 0.00000 0.00018 0.00018 3.03839 D15 -2.99738 -0.00002 0.00000 0.00090 0.00090 -2.99648 D16 0.02119 -0.00002 0.00000 0.00033 0.00033 0.02151 D17 2.79901 -0.00002 0.00000 -0.00048 -0.00048 2.79853 D18 0.04754 -0.00001 0.00000 -0.00038 -0.00038 0.04716 D19 -0.47070 0.00000 0.00000 -0.00062 -0.00062 -0.47132 D20 3.06102 0.00001 0.00000 -0.00052 -0.00052 3.06050 D21 -0.03373 0.00001 0.00000 -0.00039 -0.00039 -0.03412 D22 3.11846 0.00001 0.00000 -0.00026 -0.00026 3.11820 D23 -3.05296 0.00000 0.00000 0.00016 0.00016 -3.05280 D24 0.09924 0.00000 0.00000 0.00029 0.00029 0.09953 D25 -2.90772 -0.00001 0.00000 0.00206 0.00206 -2.90567 D26 -1.03593 -0.00007 0.00000 0.00034 0.00034 -1.03558 D27 0.37469 -0.00001 0.00000 0.00138 0.00138 0.37608 D28 0.10786 0.00000 0.00000 0.00148 0.00148 0.10934 D29 1.97966 -0.00007 0.00000 -0.00023 -0.00023 1.97942 D30 -2.89291 -0.00001 0.00000 0.00081 0.00081 -2.89210 D31 0.02345 -0.00001 0.00000 -0.00009 -0.00009 0.02337 D32 -3.12592 0.00000 0.00000 0.00002 0.00002 -3.12590 D33 -3.12921 0.00000 0.00000 -0.00022 -0.00022 -3.12943 D34 0.00461 0.00000 0.00000 -0.00012 -0.00012 0.00449 D35 0.69882 -0.00001 0.00000 -0.00151 -0.00151 0.69731 D36 2.87706 -0.00002 0.00000 -0.00199 -0.00199 2.87507 D37 -1.78293 0.00001 0.00000 0.00132 0.00132 -1.78160 D38 -2.34537 -0.00001 0.00000 0.00077 0.00077 -2.34460 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002898 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-1.473685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543994 -1.107571 0.277045 2 6 0 -1.472260 -1.386962 -0.501875 3 6 0 -0.508348 -0.355371 -0.876032 4 6 0 -0.737478 0.997283 -0.375673 5 6 0 -1.895201 1.225044 0.483619 6 6 0 -2.763362 0.231235 0.784991 7 1 0 1.224587 0.032141 -2.110237 8 1 0 -3.267291 -1.876675 0.548461 9 1 0 -1.292053 -2.393326 -0.878685 10 6 0 0.643350 -0.688997 -1.547578 11 6 0 0.181070 1.990598 -0.581289 12 1 0 -2.036350 2.236688 0.865148 13 1 0 -3.635073 0.400621 1.413303 14 1 0 0.142485 2.932256 -0.047165 15 16 0 2.060801 -0.346001 0.264283 16 8 0 1.804381 1.077064 0.394578 17 8 0 1.791515 -1.420855 1.161669 18 1 0 0.929520 1.971514 -1.365944 19 1 0 0.842651 -1.708831 -1.851668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354028 0.000000 3 C 2.457487 1.460581 0.000000 4 C 2.849553 2.498090 1.460320 0.000000 5 C 2.429959 2.823589 2.503941 1.459651 0.000000 6 C 1.448632 2.437526 2.861502 2.457271 1.353583 7 H 4.604374 3.445818 2.162520 2.791041 4.228969 8 H 1.090113 2.136624 3.457645 3.938733 3.392270 9 H 2.134534 1.089601 2.183451 3.472291 3.913089 10 C 3.696433 2.460986 1.374296 2.474588 3.772738 11 C 4.214423 3.761344 2.462872 1.368459 2.455809 12 H 3.433313 3.913795 3.476387 2.182391 1.090372 13 H 2.180867 3.397223 3.948289 3.457239 2.138023 14 H 4.862353 4.633551 3.452404 2.150900 2.710805 15 S 4.667364 3.762063 2.810860 3.169278 4.262188 16 O 4.867731 4.196596 3.002504 2.657197 3.703610 17 O 4.435915 3.663435 3.252207 3.821861 4.588291 18 H 4.923969 4.218354 2.778826 2.169941 3.457910 19 H 4.045034 2.698954 2.146839 3.463874 4.642954 6 7 8 9 10 6 C 0.000000 7 H 4.932111 0.000000 8 H 2.180178 5.557807 0.000000 9 H 3.438153 3.705818 2.491032 0.000000 10 C 4.230059 1.083725 4.593155 2.664196 0.000000 11 C 3.692121 2.694840 5.303143 4.634363 2.885766 12 H 2.134669 4.934233 4.305260 5.003195 4.643455 13 H 1.087817 6.013934 2.463594 4.306866 5.315918 14 H 4.053633 3.719930 5.925129 5.577736 3.951655 15 S 4.886399 2.545701 5.550882 4.091399 2.325867 16 O 4.661773 2.775270 5.871125 4.822106 2.870354 17 O 4.859856 3.624635 5.116182 3.823237 3.032148 18 H 4.614376 2.098143 6.007223 4.921852 2.682014 19 H 4.870232 1.801032 4.762396 2.443806 1.082707 11 12 13 14 15 11 C 0.000000 12 H 2.658889 0.000000 13 H 4.590138 2.495502 0.000000 14 H 1.083281 2.462407 4.776200 0.000000 15 S 3.115778 4.880365 5.858385 3.811024 0.000000 16 O 2.102854 4.039477 5.575216 2.529579 1.451841 17 O 4.155652 5.302650 5.729656 4.809382 1.425878 18 H 1.084539 3.720816 5.570227 1.811526 3.050953 19 H 3.967030 5.588994 5.929573 5.028534 2.796149 16 17 18 19 16 O 0.000000 17 O 2.613082 0.000000 18 H 2.159828 4.317410 0.000000 19 H 3.705639 3.172299 3.713275 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515604 -1.170969 -0.231188 2 6 0 1.427851 -1.401932 0.541366 3 6 0 0.489673 -0.335175 0.880698 4 6 0 0.762735 0.998559 0.352376 5 6 0 1.935848 1.173643 -0.498347 6 6 0 2.778598 0.149026 -0.766894 7 1 0 -1.244972 0.129501 2.085512 8 1 0 3.219632 -1.966249 -0.476589 9 1 0 1.214914 -2.393840 0.938866 10 6 0 -0.678372 -0.620558 1.546218 11 6 0 -0.129340 2.021894 0.524622 12 1 0 2.109948 2.171821 -0.901140 13 1 0 3.661632 0.279182 -1.388712 14 1 0 -0.058074 2.949505 -0.030315 15 16 0 -2.065483 -0.279598 -0.289354 16 8 0 -1.767202 1.132272 -0.449019 17 8 0 -1.817090 -1.382058 -1.158844 18 1 0 -0.886606 2.042069 1.300746 19 1 0 -0.909980 -1.627066 1.871106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575267 0.8107631 0.6888813 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0632847101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 2nd pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 -0.000019 -0.000171 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825211658E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000006 0.000000445 0.000000379 2 6 0.000000111 -0.000000118 -0.000000336 3 6 -0.000000078 0.000000344 -0.000001846 4 6 -0.000002826 -0.000001610 -0.000000275 5 6 0.000001073 0.000000721 -0.000001032 6 6 -0.000000433 -0.000000726 -0.000000422 7 1 0.000000230 -0.000001608 0.000001197 8 1 -0.000000048 -0.000000005 -0.000000192 9 1 -0.000000136 0.000000063 0.000000055 10 6 0.000003515 0.000002363 0.000007708 11 6 0.000013859 -0.000007896 0.000011160 12 1 0.000000153 -0.000000194 0.000000472 13 1 0.000000265 0.000000005 0.000000246 14 1 -0.000003470 0.000002431 -0.000004019 15 16 -0.000004822 -0.000003770 -0.000006510 16 8 -0.000004434 0.000007354 -0.000002869 17 8 -0.000000909 0.000000958 -0.000001947 18 1 -0.000002203 -0.000000362 -0.000001560 19 1 0.000000158 0.000001605 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013859 RMS 0.000003481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017604 RMS 0.000004629 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08065 0.00533 0.00751 0.00870 0.01095 Eigenvalues --- 0.01614 0.01712 0.01878 0.02259 0.02282 Eigenvalues --- 0.02512 0.02714 0.02907 0.03041 0.03205 Eigenvalues --- 0.03589 0.06265 0.07802 0.07941 0.08543 Eigenvalues --- 0.09548 0.10294 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13787 0.14835 0.15012 0.16492 Eigenvalues --- 0.19268 0.22621 0.24781 0.26264 0.26366 Eigenvalues --- 0.26805 0.27160 0.27490 0.28018 0.28067 Eigenvalues --- 0.29626 0.40547 0.41563 0.43219 0.46003 Eigenvalues --- 0.49371 0.58632 0.63856 0.66621 0.70573 Eigenvalues --- 0.83567 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.65896 -0.28299 0.26271 0.25033 -0.22173 R18 R7 D18 A27 A29 1 0.19660 0.15242 0.14310 -0.13946 -0.13673 RFO step: Lambda0=6.659588964D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75960 -0.00001 0.00000 0.00002 0.00002 2.75963 R7 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97382 -0.00001 0.00000 0.00025 0.00025 3.97407 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R19 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R20 4.08148 0.00000 0.00000 0.00003 0.00003 4.08151 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00001 0.00000 0.00001 0.00001 2.10317 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14316 0.00000 0.00000 0.00002 0.00002 2.14319 A20 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A23 1.70429 -0.00002 0.00000 -0.00001 -0.00001 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74804 0.00002 0.00000 0.00013 0.00013 1.74817 A26 1.97861 0.00000 0.00000 -0.00002 -0.00002 1.97859 A27 2.27712 0.00000 0.00000 0.00003 0.00003 2.27715 A28 2.11824 -0.00002 0.00000 -0.00006 -0.00006 2.11819 A29 1.98702 -0.00001 0.00000 -0.00005 -0.00005 1.98697 D1 -0.01472 0.00000 0.00000 -0.00001 -0.00001 -0.01472 D2 3.12840 0.00000 0.00000 -0.00001 -0.00001 3.12840 D3 3.13227 0.00000 0.00000 -0.00001 -0.00001 3.13227 D4 -0.00779 0.00000 0.00000 -0.00001 -0.00001 -0.00780 D5 0.00153 0.00000 0.00000 0.00001 0.00001 0.00154 D6 -3.13269 0.00000 0.00000 0.00002 0.00002 -3.13267 D7 3.13793 0.00000 0.00000 0.00001 0.00001 3.13794 D8 0.00371 0.00000 0.00000 0.00002 0.00002 0.00373 D9 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D10 3.02144 0.00000 0.00000 0.00002 0.00002 3.02146 D11 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D12 -0.12162 0.00000 0.00000 0.00002 0.00002 -0.12160 D13 0.02040 0.00000 0.00000 0.00001 0.00001 0.02040 D14 3.03839 0.00000 0.00000 0.00003 0.00003 3.03842 D15 -2.99648 0.00001 0.00000 -0.00002 -0.00002 -2.99650 D16 0.02151 0.00000 0.00000 0.00001 0.00001 0.02152 D17 2.79853 0.00000 0.00000 0.00009 0.00009 2.79862 D18 0.04716 0.00000 0.00000 -0.00001 -0.00001 0.04716 D19 -0.47132 0.00000 0.00000 0.00011 0.00011 -0.47121 D20 3.06050 0.00000 0.00000 0.00002 0.00002 3.06052 D21 -0.03412 0.00000 0.00000 0.00000 0.00000 -0.03413 D22 3.11820 0.00000 0.00000 -0.00002 -0.00002 3.11818 D23 -3.05280 0.00000 0.00000 -0.00003 -0.00003 -3.05283 D24 0.09953 0.00000 0.00000 -0.00004 -0.00004 0.09948 D25 -2.90567 0.00000 0.00000 -0.00019 -0.00019 -2.90585 D26 -1.03558 0.00001 0.00000 -0.00002 -0.00002 -1.03561 D27 0.37608 0.00001 0.00000 -0.00015 -0.00015 0.37593 D28 0.10934 0.00000 0.00000 -0.00016 -0.00016 0.10918 D29 1.97942 0.00001 0.00000 0.00000 0.00000 1.97942 D30 -2.89210 0.00000 0.00000 -0.00012 -0.00012 -2.89222 D31 0.02337 0.00000 0.00000 -0.00001 -0.00001 0.02336 D32 -3.12590 0.00000 0.00000 -0.00001 -0.00001 -3.12591 D33 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00450 D35 0.69731 0.00000 0.00000 0.00001 0.00001 0.69732 D36 2.87507 0.00000 0.00000 0.00006 0.00006 2.87513 D37 -1.78160 0.00000 0.00000 0.00001 0.00001 -1.78160 D38 -2.34460 0.00000 0.00000 0.00004 0.00004 -2.34456 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy= 5.614411D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4492 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5862 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0792 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.034 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5025 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8903 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7942 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3435 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4724 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2067 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6486 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9974 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1551 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.366 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4694 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3664 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8479 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8432 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2444 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.466 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4464 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0878 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4899 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7901 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2125 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.176 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1155 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9079 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9685 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1687 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0868 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6856 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2325 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.344 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7023 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0046 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9552 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6597 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9125 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7024 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4824 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3346 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5477 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2648 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4125 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7052 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3388 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1009 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.303 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9529 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7291 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.0783 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) -134.3357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543994 -1.107571 0.277045 2 6 0 -1.472260 -1.386962 -0.501875 3 6 0 -0.508348 -0.355371 -0.876032 4 6 0 -0.737478 0.997283 -0.375673 5 6 0 -1.895201 1.225044 0.483619 6 6 0 -2.763362 0.231235 0.784991 7 1 0 1.224587 0.032141 -2.110237 8 1 0 -3.267291 -1.876675 0.548461 9 1 0 -1.292053 -2.393326 -0.878685 10 6 0 0.643350 -0.688997 -1.547578 11 6 0 0.181070 1.990598 -0.581289 12 1 0 -2.036350 2.236688 0.865148 13 1 0 -3.635073 0.400621 1.413303 14 1 0 0.142485 2.932256 -0.047165 15 16 0 2.060801 -0.346001 0.264283 16 8 0 1.804381 1.077064 0.394578 17 8 0 1.791515 -1.420855 1.161669 18 1 0 0.929520 1.971514 -1.365944 19 1 0 0.842651 -1.708831 -1.851668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354028 0.000000 3 C 2.457487 1.460581 0.000000 4 C 2.849553 2.498090 1.460320 0.000000 5 C 2.429959 2.823589 2.503941 1.459651 0.000000 6 C 1.448632 2.437526 2.861502 2.457271 1.353583 7 H 4.604374 3.445818 2.162520 2.791041 4.228969 8 H 1.090113 2.136624 3.457645 3.938733 3.392270 9 H 2.134534 1.089601 2.183451 3.472291 3.913089 10 C 3.696433 2.460986 1.374296 2.474588 3.772738 11 C 4.214423 3.761344 2.462872 1.368459 2.455809 12 H 3.433313 3.913795 3.476387 2.182391 1.090372 13 H 2.180867 3.397223 3.948289 3.457239 2.138023 14 H 4.862353 4.633551 3.452404 2.150900 2.710805 15 S 4.667364 3.762063 2.810860 3.169278 4.262188 16 O 4.867731 4.196596 3.002504 2.657197 3.703610 17 O 4.435915 3.663435 3.252207 3.821861 4.588291 18 H 4.923969 4.218354 2.778826 2.169941 3.457910 19 H 4.045034 2.698954 2.146839 3.463874 4.642954 6 7 8 9 10 6 C 0.000000 7 H 4.932111 0.000000 8 H 2.180178 5.557807 0.000000 9 H 3.438153 3.705818 2.491032 0.000000 10 C 4.230059 1.083725 4.593155 2.664196 0.000000 11 C 3.692121 2.694840 5.303143 4.634363 2.885766 12 H 2.134669 4.934233 4.305260 5.003195 4.643455 13 H 1.087817 6.013934 2.463594 4.306866 5.315918 14 H 4.053633 3.719930 5.925129 5.577736 3.951655 15 S 4.886399 2.545701 5.550882 4.091399 2.325867 16 O 4.661773 2.775270 5.871125 4.822106 2.870354 17 O 4.859856 3.624635 5.116182 3.823237 3.032148 18 H 4.614376 2.098143 6.007223 4.921852 2.682014 19 H 4.870232 1.801032 4.762396 2.443806 1.082707 11 12 13 14 15 11 C 0.000000 12 H 2.658889 0.000000 13 H 4.590138 2.495502 0.000000 14 H 1.083281 2.462407 4.776200 0.000000 15 S 3.115778 4.880365 5.858385 3.811024 0.000000 16 O 2.102854 4.039477 5.575216 2.529579 1.451841 17 O 4.155652 5.302650 5.729656 4.809382 1.425878 18 H 1.084539 3.720816 5.570227 1.811526 3.050953 19 H 3.967030 5.588994 5.929573 5.028534 2.796149 16 17 18 19 16 O 0.000000 17 O 2.613082 0.000000 18 H 2.159828 4.317410 0.000000 19 H 3.705639 3.172299 3.713275 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515604 -1.170969 -0.231188 2 6 0 1.427851 -1.401932 0.541366 3 6 0 0.489673 -0.335175 0.880698 4 6 0 0.762735 0.998559 0.352376 5 6 0 1.935848 1.173643 -0.498347 6 6 0 2.778598 0.149026 -0.766894 7 1 0 -1.244972 0.129501 2.085512 8 1 0 3.219632 -1.966249 -0.476589 9 1 0 1.214914 -2.393840 0.938866 10 6 0 -0.678372 -0.620558 1.546218 11 6 0 -0.129340 2.021894 0.524622 12 1 0 2.109948 2.171821 -0.901140 13 1 0 3.661632 0.279182 -1.388712 14 1 0 -0.058074 2.949505 -0.030315 15 16 0 -2.065483 -0.279598 -0.289354 16 8 0 -1.767202 1.132272 -0.449019 17 8 0 -1.817090 -1.382058 -1.158844 18 1 0 -0.886606 2.042069 1.300746 19 1 0 -0.909980 -1.627066 1.871106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575267 0.8107631 0.6888813 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.01745 0.28020 -0.16933 0.37492 -0.15796 2 1PX -0.00948 -0.07614 0.03872 -0.01536 0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30300 -0.16229 0.15001 -0.36708 6 1PX -0.01454 0.00725 -0.01904 0.15422 0.04003 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01962 9 3 C 1S 0.09725 0.38047 -0.12672 -0.27198 -0.30998 10 1PX -0.03425 0.03686 -0.04714 0.15041 0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02569 -0.06011 -0.06058 13 4 C 1S 0.06818 0.38383 -0.10964 -0.27892 0.29206 14 1PX -0.02353 0.01062 -0.04871 0.16612 0.03750 15 1PY -0.01771 -0.05941 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08856 17 5 C 1S 0.02354 0.30726 -0.15144 0.14486 0.38240 18 1PX -0.01037 -0.03228 -0.00479 0.13181 -0.03104 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01505 0.27695 -0.16400 0.36624 0.17675 22 1PX -0.00851 -0.09260 0.04629 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-0.18347 0.09979 0.09836 -0.05423 -0.04741 43 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 44 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00459 45 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 46 1D+2 -0.08189 0.00795 -0.02462 -0.01971 -0.00526 47 1D-2 0.00389 0.01389 0.03385 0.00481 0.00161 48 16 O 1S 0.39510 0.16913 0.59369 0.15450 0.03067 49 1PX -0.02486 0.01492 -0.04288 -0.05876 0.02199 50 1PY -0.23576 -0.03170 -0.17858 -0.06511 0.01467 51 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00264 52 17 O 1S 0.47509 -0.28186 -0.47894 -0.02379 0.05898 53 1PX -0.02955 0.02664 0.03268 -0.00838 -0.00905 54 1PY 0.22481 -0.07527 -0.09054 0.00981 0.01409 55 1PZ 0.14908 -0.05981 -0.10117 -0.01354 -0.00149 56 18 H 1S 0.02620 0.08192 0.01766 -0.15045 0.09582 57 19 H 1S 0.03502 0.05693 -0.01690 -0.10552 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30190 0.27568 0.10344 -0.14674 0.19183 2 1PX -0.08464 0.16802 0.14115 -0.00149 0.04886 3 1PY 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-0.20568 -0.15398 -0.22696 0.06318 -0.09170 24 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 25 7 H 1S -0.13516 0.20957 -0.07439 -0.10493 0.18003 26 8 H 1S 0.15053 0.18169 0.05572 -0.11080 0.16354 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06669 28 10 C 1S -0.33199 0.31792 -0.16510 -0.09025 0.23977 29 1PX -0.02960 -0.09549 0.07812 0.16669 -0.10616 30 1PY 0.00326 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05887 -0.08025 -0.02334 0.13812 32 11 C 1S 0.36730 0.27446 -0.15000 0.12075 -0.20912 33 1PX 0.01725 -0.09133 0.02569 -0.14436 0.10422 34 1PY -0.00271 0.05761 -0.17512 0.07430 -0.11821 35 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07159 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04253 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12449 -0.15392 38 14 H 1S 0.16777 0.13580 -0.17390 0.08562 -0.13451 39 15 S 1S -0.04024 0.03297 -0.00694 -0.41635 -0.31013 40 1PX -0.01674 0.03054 0.00519 0.01563 0.02092 41 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 42 1PZ -0.05380 0.07898 -0.02597 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 48 16 O 1S 0.05733 -0.05197 -0.03154 0.41804 0.29725 49 1PX 0.03523 0.04909 -0.00431 0.07436 0.01833 50 1PY 0.03717 0.03397 -0.03246 0.25308 0.15717 51 1PZ 0.00897 0.05785 -0.01114 -0.02186 -0.04156 52 17 O 1S 0.06570 -0.01845 -0.00129 0.40032 0.31364 53 1PX -0.00669 0.00849 0.00029 0.03160 0.03584 54 1PY 0.00565 -0.00715 0.00760 -0.14190 -0.15212 55 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 56 18 H 1S 0.15465 0.19282 -0.06937 0.12475 -0.16430 57 19 H 1S -0.14840 0.15593 -0.17931 -0.06041 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03726 -0.02565 0.18476 -0.01430 -0.02108 2 1PX 0.25916 -0.12191 0.10276 -0.04044 0.13823 3 1PY -0.22779 -0.24828 -0.12714 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-0.00507 43 1D 0 -0.00267 -0.00281 0.00171 -0.01161 0.01557 44 1D+1 -0.00336 0.00290 -0.00068 -0.01493 0.01175 45 1D-1 -0.01246 0.01548 0.00857 0.01636 0.06066 46 1D+2 -0.00075 0.00395 0.00909 0.03260 -0.01039 47 1D-2 0.00188 0.00698 -0.00374 0.00077 -0.02735 48 16 O 1S -0.01548 -0.02772 0.00329 0.09498 0.27027 49 1PX -0.02267 0.07669 0.04007 0.45800 -0.05677 50 1PY -0.06264 -0.00538 0.04543 0.12523 0.48178 51 1PZ -0.09597 0.13693 0.01596 0.15935 -0.00979 52 17 O 1S -0.00680 0.05620 -0.05060 -0.08533 -0.25814 53 1PX 0.00314 0.04403 0.01650 0.29469 -0.30340 54 1PY 0.02290 -0.05166 0.05081 -0.00583 0.20711 55 1PZ -0.04023 0.00126 0.03782 0.26846 0.35890 56 18 H 1S -0.19353 0.16452 0.10398 -0.08805 0.09188 57 19 H 1S -0.07796 -0.21222 -0.17338 0.02489 0.06889 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05399 -0.04947 0.00715 2 1PX 0.17870 -0.23994 -0.09804 -0.12996 0.09951 3 1PY -0.04143 0.11255 0.13241 0.02552 0.33997 4 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-0.01243 0.00823 44 1D+1 0.01743 -0.00050 0.03381 0.02083 -0.01474 45 1D-1 0.01012 0.00270 0.02946 0.00887 0.02581 46 1D+2 -0.04062 0.00252 -0.05451 -0.01556 0.00855 47 1D-2 0.00598 -0.00169 -0.00105 -0.00289 -0.00701 48 16 O 1S -0.08593 0.05092 0.05636 0.05408 0.03583 49 1PX -0.12500 0.02935 -0.23417 -0.11562 0.12704 50 1PY -0.12770 0.06865 0.09117 0.10288 0.05872 51 1PZ 0.40026 -0.05090 0.28487 0.05775 0.02349 52 17 O 1S 0.20929 -0.04083 0.06791 0.02776 -0.06069 53 1PX 0.03620 -0.02998 -0.24966 -0.14121 0.10621 54 1PY -0.37228 0.03600 -0.27029 -0.14063 0.12737 55 1PZ 0.02252 0.05639 0.17379 0.10488 0.08069 56 18 H 1S 0.12422 -0.11247 -0.01205 -0.27503 0.09297 57 19 H 1S 0.00474 0.02793 0.00594 -0.28424 -0.27243 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 0.03049 0.00689 0.01487 0.00818 2 1PX 0.11073 0.28666 -0.07792 0.02810 0.05025 3 1PY -0.03924 -0.07552 -0.01371 0.31420 0.07626 4 1PZ 0.32504 -0.08943 -0.24444 -0.01789 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826408 Mulliken charges: 1 1 C -0.058289 2 C -0.243027 3 C 0.191572 4 C -0.141942 5 C -0.079268 6 C -0.209064 7 H 0.173326 8 H 0.142546 9 H 0.161785 10 C -0.529643 11 C -0.101443 12 H 0.143515 13 H 0.153603 14 H 0.147420 15 S 1.191541 16 O -0.645456 17 O -0.621903 18 H 0.151134 19 H 0.173592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084258 2 C -0.081242 3 C 0.191572 4 C -0.141942 5 C 0.064247 6 C -0.055461 10 C -0.182725 11 C 0.197110 15 S 1.191541 16 O -0.645456 17 O -0.621903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4336 Y= 1.3981 Z= 2.4958 Tot= 2.8933 N-N= 3.410632847101D+02 E-N=-6.107067956104D+02 KE=-3.438851724784D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910244 2 O -1.097431 -1.073355 3 O -1.081533 -0.901449 4 O -1.015894 -1.014803 5 O -0.989763 -1.004419 6 O -0.902933 -0.910537 7 O -0.846323 -0.860952 8 O -0.773033 -0.778209 9 O -0.746398 -0.663244 10 O -0.713353 -0.678524 11 O -0.633002 -0.623532 12 O -0.610603 -0.581177 13 O -0.591269 -0.608797 14 O -0.564096 -0.457043 15 O -0.542230 -0.411869 16 O -0.534579 -0.438534 17 O -0.527143 -0.524048 18 O -0.517155 -0.439457 19 O -0.510292 -0.510852 20 O -0.496221 -0.483937 21 O -0.478658 -0.444145 22 O -0.454125 -0.442667 23 O -0.439604 -0.332756 24 O -0.433489 -0.429657 25 O -0.424429 -0.287674 26 O -0.399856 -0.381524 27 O -0.378270 -0.372098 28 O -0.341873 -0.293121 29 O -0.310615 -0.335637 30 V -0.035468 -0.293174 31 V -0.008137 -0.172476 32 V 0.022672 -0.138766 33 V 0.031837 -0.272287 34 V 0.045124 -0.197310 35 V 0.093211 -0.224255 36 V 0.104189 -0.046696 37 V 0.140927 -0.216697 38 V 0.143112 -0.210920 39 V 0.158662 -0.229719 40 V 0.169286 -0.198195 41 V 0.181686 -0.213881 42 V 0.187310 -0.207648 43 V 0.193703 -0.211950 44 V 0.206814 -0.223420 45 V 0.208168 -0.236796 46 V 0.212827 -0.253354 47 V 0.214349 -0.248326 48 V 0.214704 -0.242245 49 V 0.223194 -0.221077 50 V 0.224978 -0.220832 51 V 0.226759 -0.233533 52 V 0.233131 -0.242234 53 V 0.284563 -0.064576 54 V 0.294000 -0.120917 55 V 0.300041 -0.096025 56 V 0.305191 -0.103162 57 V 0.335969 -0.038826 Total kinetic energy from orbitals=-3.438851724784D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|KSG115|13-Dec-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=gri d=ultrafine pop=full||Title Card Required||0,1|C,-2.543993957,-1.10757 12182,0.277045144|C,-1.4722595913,-1.3869615564,-0.5018753531|C,-0.508 3481503,-0.3553713196,-0.8760315021|C,-0.7374779739,0.9972833273,-0.37 56731553|C,-1.8952008063,1.2250444203,0.4836186286|C,-2.7633622079,0.2 312352752,0.7849914899|H,1.2245866677,0.0321408811,-2.1102369783|H,-3. 2672913435,-1.8766747689,0.5484607677|H,-1.2920531178,-2.3933258606,-0 .8786854851|C,0.64334978,-0.6889968894,-1.5475781837|C,0.1810696446,1. 9905975605,-0.5812890063|H,-2.0363495908,2.2366881949,0.8651481458|H,- 3.6350731901,0.400621463,1.4133027991|H,0.1424846546,2.9322557201,-0.0 471651014|S,2.0608011963,-0.3460008069,0.2642831987|O,1.8043805022,1.0 770642164,0.3945775942|O,1.7915151291,-1.4208549899,1.1616694061|H,0.9 295196938,1.9715136232,-1.3659440729|H,0.8426506604,-1.708831272,-1.85 16683359||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=5.603e -009|RMSF=3.481e-006|Dipole=-0.1663935,0.5321852,-0.9924087|PG=C01 [X( C8H8O2S1)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 16:43:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 2nd pm6 TS berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.543993957,-1.1075712182,0.277045144 C,0,-1.4722595913,-1.3869615564,-0.5018753531 C,0,-0.5083481503,-0.3553713196,-0.8760315021 C,0,-0.7374779739,0.9972833273,-0.3756731553 C,0,-1.8952008063,1.2250444203,0.4836186286 C,0,-2.7633622079,0.2312352752,0.7849914899 H,0,1.2245866677,0.0321408811,-2.1102369783 H,0,-3.2672913435,-1.8766747689,0.5484607677 H,0,-1.2920531178,-2.3933258606,-0.8786854851 C,0,0.64334978,-0.6889968894,-1.5475781837 C,0,0.1810696446,1.9905975605,-0.5812890063 H,0,-2.0363495908,2.2366881949,0.8651481458 H,0,-3.6350731901,0.400621463,1.4133027991 H,0,0.1424846546,2.9322557201,-0.0471651014 S,0,2.0608011963,-0.3460008069,0.2642831987 O,0,1.8043805022,1.0770642164,0.3945775942 O,0,1.7915151291,-1.4208549899,1.1616694061 H,0,0.9295196938,1.9715136232,-1.3659440729 H,0,0.8426506604,-1.708831272,-1.8516683359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1598 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.574 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4492 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5862 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0792 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.034 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5025 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9643 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2219 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8903 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7942 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3435 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4724 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2067 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6486 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.9974 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 100.1551 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.366 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4694 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3664 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 113.8479 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8432 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2444 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.466 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4464 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0878 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4899 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7901 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2125 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.176 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1155 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9079 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9685 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1687 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0868 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6856 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2325 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.344 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.7023 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.0046 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.3537 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9552 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6597 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9125 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7024 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4824 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -59.3346 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5477 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2648 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 113.4125 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.7052 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3388 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1009 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.303 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2574 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9529 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.7291 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -102.0783 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -134.3357 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543994 -1.107571 0.277045 2 6 0 -1.472260 -1.386962 -0.501875 3 6 0 -0.508348 -0.355371 -0.876032 4 6 0 -0.737478 0.997283 -0.375673 5 6 0 -1.895201 1.225044 0.483619 6 6 0 -2.763362 0.231235 0.784991 7 1 0 1.224587 0.032141 -2.110237 8 1 0 -3.267291 -1.876675 0.548461 9 1 0 -1.292053 -2.393326 -0.878685 10 6 0 0.643350 -0.688997 -1.547578 11 6 0 0.181070 1.990598 -0.581289 12 1 0 -2.036350 2.236688 0.865148 13 1 0 -3.635073 0.400621 1.413303 14 1 0 0.142485 2.932256 -0.047165 15 16 0 2.060801 -0.346001 0.264283 16 8 0 1.804381 1.077064 0.394578 17 8 0 1.791515 -1.420855 1.161669 18 1 0 0.929520 1.971514 -1.365944 19 1 0 0.842651 -1.708831 -1.851668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354028 0.000000 3 C 2.457487 1.460581 0.000000 4 C 2.849553 2.498090 1.460320 0.000000 5 C 2.429959 2.823589 2.503941 1.459651 0.000000 6 C 1.448632 2.437526 2.861502 2.457271 1.353583 7 H 4.604374 3.445818 2.162520 2.791041 4.228969 8 H 1.090113 2.136624 3.457645 3.938733 3.392270 9 H 2.134534 1.089601 2.183451 3.472291 3.913089 10 C 3.696433 2.460986 1.374296 2.474588 3.772738 11 C 4.214423 3.761344 2.462872 1.368459 2.455809 12 H 3.433313 3.913795 3.476387 2.182391 1.090372 13 H 2.180867 3.397223 3.948289 3.457239 2.138023 14 H 4.862353 4.633551 3.452404 2.150900 2.710805 15 S 4.667364 3.762063 2.810860 3.169278 4.262188 16 O 4.867731 4.196596 3.002504 2.657197 3.703610 17 O 4.435915 3.663435 3.252207 3.821861 4.588291 18 H 4.923969 4.218354 2.778826 2.169941 3.457910 19 H 4.045034 2.698954 2.146839 3.463874 4.642954 6 7 8 9 10 6 C 0.000000 7 H 4.932111 0.000000 8 H 2.180178 5.557807 0.000000 9 H 3.438153 3.705818 2.491032 0.000000 10 C 4.230059 1.083725 4.593155 2.664196 0.000000 11 C 3.692121 2.694840 5.303143 4.634363 2.885766 12 H 2.134669 4.934233 4.305260 5.003195 4.643455 13 H 1.087817 6.013934 2.463594 4.306866 5.315918 14 H 4.053633 3.719930 5.925129 5.577736 3.951655 15 S 4.886399 2.545701 5.550882 4.091399 2.325867 16 O 4.661773 2.775270 5.871125 4.822106 2.870354 17 O 4.859856 3.624635 5.116182 3.823237 3.032148 18 H 4.614376 2.098143 6.007223 4.921852 2.682014 19 H 4.870232 1.801032 4.762396 2.443806 1.082707 11 12 13 14 15 11 C 0.000000 12 H 2.658889 0.000000 13 H 4.590138 2.495502 0.000000 14 H 1.083281 2.462407 4.776200 0.000000 15 S 3.115778 4.880365 5.858385 3.811024 0.000000 16 O 2.102854 4.039477 5.575216 2.529579 1.451841 17 O 4.155652 5.302650 5.729656 4.809382 1.425878 18 H 1.084539 3.720816 5.570227 1.811526 3.050953 19 H 3.967030 5.588994 5.929573 5.028534 2.796149 16 17 18 19 16 O 0.000000 17 O 2.613082 0.000000 18 H 2.159828 4.317410 0.000000 19 H 3.705639 3.172299 3.713275 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515604 -1.170969 -0.231188 2 6 0 1.427851 -1.401932 0.541366 3 6 0 0.489673 -0.335175 0.880698 4 6 0 0.762735 0.998559 0.352376 5 6 0 1.935848 1.173643 -0.498347 6 6 0 2.778598 0.149026 -0.766894 7 1 0 -1.244972 0.129501 2.085512 8 1 0 3.219632 -1.966249 -0.476589 9 1 0 1.214914 -2.393840 0.938866 10 6 0 -0.678372 -0.620558 1.546218 11 6 0 -0.129340 2.021894 0.524622 12 1 0 2.109948 2.171821 -0.901140 13 1 0 3.661632 0.279182 -1.388712 14 1 0 -0.058074 2.949505 -0.030315 15 16 0 -2.065483 -0.279598 -0.289354 16 8 0 -1.767202 1.132272 -0.449019 17 8 0 -1.817090 -1.382058 -1.158844 18 1 0 -0.886606 2.042069 1.300746 19 1 0 -0.909980 -1.627066 1.871106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575267 0.8107631 0.6888813 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753803301648 -2.212811580813 -0.436882890088 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698247998559 -2.649267354169 1.023033437102 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925347029545 -0.633388562489 1.664278348025 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441359896854 1.887003401707 0.665894319981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658222714138 2.217864693515 -0.941740010289 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250789956200 0.281618363935 -1.449220384127 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.352656226290 0.244721344257 3.941046604243 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.084222265899 -3.715672229918 -0.900623390163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.295854876319 -4.523701098184 1.774199840116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.281938087435 -1.172683814707 2.921928647346 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244417666140 3.820825882120 0.991392576319 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.987224181509 4.104146582469 -1.702907880878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.919482056660 0.527577564267 -2.624285906855 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.109743569114 5.573757185376 -0.057287296542 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903197917865 -0.528364151226 -0.546800700150 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.339528693589 2.139684245135 -0.848522739931 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.433802902812 -2.611710741571 -2.189898098999 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.675441892542 3.858952014415 2.458052967560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.719613095609 -3.074709146176 3.535878710748 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0632847101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\xylene-so2 2nd pm6 TS berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825211573E-02 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.01745 0.28020 -0.16933 0.37492 -0.15796 2 1PX -0.00948 -0.07614 0.03872 -0.01536 0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30300 -0.16229 0.15001 -0.36708 6 1PX -0.01454 0.00725 -0.01904 0.15422 0.04003 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01962 9 3 C 1S 0.09725 0.38047 -0.12672 -0.27198 -0.30998 10 1PX -0.03425 0.03686 -0.04714 0.15041 0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02569 -0.06011 -0.06058 13 4 C 1S 0.06818 0.38383 -0.10964 -0.27892 0.29206 14 1PX -0.02353 0.01062 -0.04871 0.16612 0.03750 15 1PY -0.01771 -0.05941 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08856 17 5 C 1S 0.02354 0.30726 -0.15144 0.14486 0.38240 18 1PX -0.01037 -0.03228 -0.00479 0.13181 -0.03104 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01505 0.27695 -0.16400 0.36624 0.17675 22 1PX -0.00851 -0.09260 0.04629 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-0.18347 0.09979 0.09836 -0.05423 -0.04741 43 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 44 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00459 45 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 46 1D+2 -0.08189 0.00795 -0.02462 -0.01971 -0.00526 47 1D-2 0.00389 0.01389 0.03385 0.00481 0.00161 48 16 O 1S 0.39510 0.16913 0.59369 0.15450 0.03067 49 1PX -0.02486 0.01492 -0.04288 -0.05876 0.02199 50 1PY -0.23576 -0.03170 -0.17858 -0.06511 0.01467 51 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00264 52 17 O 1S 0.47509 -0.28186 -0.47894 -0.02379 0.05898 53 1PX -0.02955 0.02664 0.03268 -0.00838 -0.00905 54 1PY 0.22481 -0.07527 -0.09054 0.00981 0.01409 55 1PZ 0.14908 -0.05981 -0.10117 -0.01354 -0.00149 56 18 H 1S 0.02620 0.08192 0.01766 -0.15045 0.09582 57 19 H 1S 0.03502 0.05693 -0.01690 -0.10552 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30190 0.27568 0.10344 -0.14674 0.19183 2 1PX -0.08464 0.16802 0.14115 -0.00149 0.04886 3 1PY 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-0.20568 -0.15398 -0.22696 0.06318 -0.09170 24 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 25 7 H 1S -0.13516 0.20957 -0.07439 -0.10493 0.18003 26 8 H 1S 0.15053 0.18169 0.05572 -0.11080 0.16354 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06669 28 10 C 1S -0.33199 0.31792 -0.16510 -0.09025 0.23977 29 1PX -0.02960 -0.09549 0.07812 0.16669 -0.10616 30 1PY 0.00326 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05887 -0.08025 -0.02334 0.13812 32 11 C 1S 0.36730 0.27446 -0.15000 0.12075 -0.20912 33 1PX 0.01725 -0.09133 0.02569 -0.14436 0.10422 34 1PY -0.00271 0.05761 -0.17512 0.07430 -0.11821 35 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07159 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04253 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12449 -0.15392 38 14 H 1S 0.16777 0.13580 -0.17390 0.08562 -0.13451 39 15 S 1S -0.04024 0.03297 -0.00694 -0.41635 -0.31013 40 1PX -0.01674 0.03054 0.00519 0.01563 0.02092 41 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 42 1PZ -0.05380 0.07898 -0.02597 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 48 16 O 1S 0.05733 -0.05197 -0.03154 0.41804 0.29725 49 1PX 0.03523 0.04909 -0.00431 0.07436 0.01833 50 1PY 0.03717 0.03397 -0.03246 0.25308 0.15717 51 1PZ 0.00897 0.05785 -0.01114 -0.02186 -0.04156 52 17 O 1S 0.06570 -0.01845 -0.00129 0.40032 0.31364 53 1PX -0.00669 0.00849 0.00029 0.03160 0.03584 54 1PY 0.00565 -0.00715 0.00760 -0.14190 -0.15212 55 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 56 18 H 1S 0.15465 0.19282 -0.06937 0.12475 -0.16430 57 19 H 1S -0.14840 0.15593 -0.17931 -0.06041 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03726 -0.02565 0.18476 -0.01430 -0.02108 2 1PX 0.25916 -0.12191 0.10276 -0.04044 0.13823 3 1PY -0.22779 -0.24828 -0.12714 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-0.00507 43 1D 0 -0.00267 -0.00281 0.00171 -0.01161 0.01557 44 1D+1 -0.00336 0.00290 -0.00068 -0.01493 0.01175 45 1D-1 -0.01246 0.01548 0.00857 0.01636 0.06066 46 1D+2 -0.00075 0.00395 0.00909 0.03260 -0.01039 47 1D-2 0.00188 0.00698 -0.00374 0.00077 -0.02735 48 16 O 1S -0.01548 -0.02772 0.00329 0.09498 0.27027 49 1PX -0.02267 0.07669 0.04007 0.45800 -0.05677 50 1PY -0.06264 -0.00538 0.04543 0.12523 0.48178 51 1PZ -0.09597 0.13693 0.01596 0.15935 -0.00979 52 17 O 1S -0.00680 0.05620 -0.05060 -0.08533 -0.25814 53 1PX 0.00314 0.04403 0.01650 0.29469 -0.30340 54 1PY 0.02290 -0.05166 0.05081 -0.00583 0.20711 55 1PZ -0.04023 0.00126 0.03782 0.26846 0.35890 56 18 H 1S -0.19353 0.16452 0.10398 -0.08805 0.09188 57 19 H 1S -0.07796 -0.21222 -0.17338 0.02489 0.06889 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02188 0.03193 0.05399 -0.04947 0.00715 2 1PX 0.17870 -0.23994 -0.09804 -0.12996 0.09951 3 1PY -0.04143 0.11255 0.13241 0.02552 0.33997 4 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-0.01243 0.00823 44 1D+1 0.01743 -0.00050 0.03381 0.02083 -0.01474 45 1D-1 0.01012 0.00270 0.02946 0.00887 0.02581 46 1D+2 -0.04062 0.00252 -0.05451 -0.01556 0.00855 47 1D-2 0.00598 -0.00169 -0.00105 -0.00289 -0.00701 48 16 O 1S -0.08593 0.05092 0.05636 0.05408 0.03583 49 1PX -0.12500 0.02935 -0.23417 -0.11562 0.12704 50 1PY -0.12770 0.06865 0.09117 0.10288 0.05872 51 1PZ 0.40026 -0.05090 0.28487 0.05775 0.02349 52 17 O 1S 0.20929 -0.04083 0.06791 0.02776 -0.06069 53 1PX 0.03620 -0.02998 -0.24966 -0.14121 0.10621 54 1PY -0.37228 0.03600 -0.27029 -0.14063 0.12737 55 1PZ 0.02252 0.05639 0.17379 0.10488 0.08069 56 18 H 1S 0.12422 -0.11247 -0.01205 -0.27503 0.09297 57 19 H 1S 0.00474 0.02793 0.00594 -0.28424 -0.27243 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00163 0.03049 0.00689 0.01487 0.00818 2 1PX 0.11073 0.28666 -0.07792 0.02810 0.05025 3 1PY -0.03924 -0.07552 -0.01371 0.31420 0.07626 4 1PZ 0.32504 -0.08943 -0.24444 -0.01789 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826408 Mulliken charges: 1 1 C -0.058289 2 C -0.243027 3 C 0.191572 4 C -0.141942 5 C -0.079268 6 C -0.209064 7 H 0.173326 8 H 0.142546 9 H 0.161785 10 C -0.529643 11 C -0.101443 12 H 0.143515 13 H 0.153603 14 H 0.147420 15 S 1.191541 16 O -0.645456 17 O -0.621903 18 H 0.151134 19 H 0.173592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084258 2 C -0.081242 3 C 0.191572 4 C -0.141942 5 C 0.064247 6 C -0.055461 10 C -0.182725 11 C 0.197110 15 S 1.191541 16 O -0.645456 17 O -0.621903 APT charges: 1 1 C 0.092226 2 C -0.377309 3 C 0.421831 4 C -0.389374 5 C 0.002310 6 C -0.388881 7 H 0.186401 8 H 0.172864 9 H 0.181020 10 C -0.820317 11 C 0.035503 12 H 0.161263 13 H 0.194632 14 H 0.187659 15 S 1.084112 16 O -0.518886 17 O -0.584868 18 H 0.133642 19 H 0.226163 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265090 2 C -0.196289 3 C 0.421831 4 C -0.389374 5 C 0.163572 6 C -0.194249 10 C -0.407753 11 C 0.356804 15 S 1.084112 16 O -0.518886 17 O -0.584868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4336 Y= 1.3981 Z= 2.4958 Tot= 2.8933 N-N= 3.410632847101D+02 E-N=-6.107067956184D+02 KE=-3.438851724718D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910244 2 O -1.097431 -1.073355 3 O -1.081533 -0.901449 4 O -1.015894 -1.014803 5 O -0.989763 -1.004419 6 O -0.902933 -0.910537 7 O -0.846323 -0.860952 8 O -0.773033 -0.778209 9 O -0.746398 -0.663244 10 O -0.713353 -0.678524 11 O -0.633002 -0.623532 12 O -0.610603 -0.581177 13 O -0.591269 -0.608797 14 O -0.564096 -0.457043 15 O -0.542230 -0.411869 16 O -0.534579 -0.438534 17 O -0.527143 -0.524048 18 O -0.517155 -0.439457 19 O -0.510292 -0.510852 20 O -0.496221 -0.483937 21 O -0.478658 -0.444145 22 O -0.454125 -0.442667 23 O -0.439604 -0.332756 24 O -0.433489 -0.429657 25 O -0.424429 -0.287674 26 O -0.399856 -0.381524 27 O -0.378270 -0.372098 28 O -0.341873 -0.293121 29 O -0.310615 -0.335637 30 V -0.035468 -0.293174 31 V -0.008137 -0.172476 32 V 0.022672 -0.138766 33 V 0.031837 -0.272287 34 V 0.045124 -0.197310 35 V 0.093211 -0.224255 36 V 0.104189 -0.046696 37 V 0.140927 -0.216697 38 V 0.143112 -0.210920 39 V 0.158662 -0.229719 40 V 0.169286 -0.198195 41 V 0.181686 -0.213881 42 V 0.187310 -0.207648 43 V 0.193703 -0.211950 44 V 0.206814 -0.223420 45 V 0.208168 -0.236796 46 V 0.212827 -0.253354 47 V 0.214349 -0.248326 48 V 0.214704 -0.242245 49 V 0.223194 -0.221077 50 V 0.224978 -0.220832 51 V 0.226759 -0.233533 52 V 0.233131 -0.242234 53 V 0.284563 -0.064576 54 V 0.294000 -0.120917 55 V 0.300041 -0.096025 56 V 0.305191 -0.103162 57 V 0.335969 -0.038826 Total kinetic energy from orbitals=-3.438851724718D+01 Exact polarizability: 132.272 -0.511 127.161 -18.898 -2.747 59.998 Approx polarizability: 99.483 -5.270 124.270 -19.022 1.582 50.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.7730 -1.1148 -0.3899 -0.0132 0.9846 1.0900 Low frequencies --- 2.0903 63.4864 84.1397 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2428263 16.0762461 44.7111591 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.7730 63.4864 84.1397 Red. masses -- 7.0666 7.4403 5.2912 Frc consts -- 0.4638 0.0177 0.0221 IR Inten -- 32.7294 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1673 176.8003 224.0404 Red. masses -- 6.5568 8.9248 4.8689 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6436 1.3578 19.2554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7133 295.2012 304.7550 Red. masses -- 3.9087 14.1841 9.0933 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1961 60.2044 71.0618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 17 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.7954 420.3233 434.7459 Red. masses -- 2.7521 2.6373 2.5784 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2935 2.7083 9.3371 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0675 490.1088 558.0311 Red. masses -- 2.8209 4.8934 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1164 0.6705 1.6891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9252 711.1020 747.8348 Red. masses -- 1.1930 2.2596 1.1284 Frc consts -- 0.3473 0.6732 0.3718 IR Inten -- 23.6233 0.2193 5.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5983 821.9274 853.9928 Red. masses -- 1.2638 5.8128 2.9230 Frc consts -- 0.4917 2.3137 1.2560 IR Inten -- 41.4856 3.1835 32.7365 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0567 898.2490 948.7435 Red. masses -- 2.8863 1.9703 1.5130 Frc consts -- 1.3593 0.9367 0.8024 IR Inten -- 59.7174 43.6318 4.0232 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 8 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.11 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 0.08 0.15 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 15 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 16 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9991 962.0455 985.2740 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9155 2.9361 2.9923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4621 1054.7896 1106.2038 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2515 6.1911 5.2010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2179 1185.7292 1194.5103 Red. masses -- 1.3588 13.4944 1.0618 Frc consts -- 1.0907 11.1782 0.8926 IR Inten -- 6.2846 185.3977 2.8581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7827 1307.3470 1322.7559 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4720 20.4050 25.6558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2651 1382.5829 1446.7381 Red. masses -- 1.8927 1.9372 6.5336 Frc consts -- 2.0604 2.1818 8.0572 IR Inten -- 5.7073 10.9924 22.7722 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1671 1650.0639 1661.8096 Red. masses -- 8.4126 9.6650 9.8386 Frc consts -- 12.2980 15.5043 16.0084 IR Inten -- 116.2013 76.2010 9.7699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5348 2708.0614 2717.0920 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7625 IR Inten -- 37.1778 39.7836 50.7826 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2746 2747.3623 2756.1454 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8501 53.2034 80.5639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7724 2765.5180 2775.8936 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2716 203.2485 125.3558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.815742225.978502619.81465 X 0.99948 -0.01443 -0.02897 Y 0.01347 0.99936 -0.03329 Z 0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65753 0.81076 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.4 (Joules/Mol) 82.82968 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.06 165.70 254.38 322.34 (Kelvin) 349.21 424.73 438.47 501.84 604.75 625.50 644.67 705.16 802.88 1011.35 1023.12 1075.97 1169.15 1182.57 1228.70 1286.35 1292.38 1365.03 1379.78 1384.17 1417.59 1492.67 1517.61 1591.58 1679.36 1706.00 1718.63 1831.25 1880.98 1903.15 1955.68 1989.23 2081.53 2266.31 2374.07 2390.97 2497.04 3896.29 3909.28 3948.39 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.776 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720569D-44 -44.142324 -101.641458 Total V=0 0.373404D+17 16.572179 38.158853 Vib (Bot) 0.933130D-58 -58.030058 -133.619146 Vib (Bot) 1 0.325135D+01 0.512064 1.179071 Vib (Bot) 2 0.244603D+01 0.388462 0.894467 Vib (Bot) 3 0.177639D+01 0.249538 0.574582 Vib (Bot) 4 0.113728D+01 0.055866 0.128636 Vib (Bot) 5 0.881386D+00 -0.054834 -0.126259 Vib (Bot) 6 0.806867D+00 -0.093198 -0.214597 Vib (Bot) 7 0.645957D+00 -0.189796 -0.437022 Vib (Bot) 8 0.622352D+00 -0.205964 -0.474250 Vib (Bot) 9 0.529375D+00 -0.276236 -0.636058 Vib (Bot) 10 0.417645D+00 -0.379193 -0.873123 Vib (Bot) 11 0.399295D+00 -0.398706 -0.918055 Vib (Bot) 12 0.383326D+00 -0.416432 -0.958869 Vib (Bot) 13 0.338272D+00 -0.470733 -1.083904 Vib (Bot) 14 0.279053D+00 -0.554313 -1.276353 Vib (V=0) 0.483555D+03 2.684446 6.181165 Vib (V=0) 1 0.378957D+01 0.578590 1.332254 Vib (V=0) 2 0.299661D+01 0.476630 1.097482 Vib (V=0) 3 0.234541D+01 0.370220 0.852462 Vib (V=0) 4 0.174234D+01 0.241132 0.555226 Vib (V=0) 5 0.151333D+01 0.179934 0.414314 Vib (V=0) 6 0.144923D+01 0.161137 0.371031 Vib (V=0) 7 0.131686D+01 0.119540 0.275250 Vib (V=0) 8 0.129832D+01 0.113383 0.261074 Vib (V=0) 9 0.122817D+01 0.089260 0.205529 Vib (V=0) 10 0.115148D+01 0.061257 0.141049 Vib (V=0) 11 0.113987D+01 0.056856 0.130916 Vib (V=0) 12 0.113003D+01 0.053090 0.122245 Vib (V=0) 13 0.110368D+01 0.042843 0.098649 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902027D+06 5.955219 13.712399 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000005 0.000000444 0.000000378 2 6 0.000000110 -0.000000119 -0.000000333 3 6 -0.000000075 0.000000343 -0.000001847 4 6 -0.000002823 -0.000001607 -0.000000275 5 6 0.000001071 0.000000720 -0.000001032 6 6 -0.000000433 -0.000000724 -0.000000422 7 1 0.000000230 -0.000001608 0.000001197 8 1 -0.000000048 -0.000000005 -0.000000192 9 1 -0.000000136 0.000000063 0.000000055 10 6 0.000003512 0.000002363 0.000007707 11 6 0.000013856 -0.000007896 0.000011159 12 1 0.000000153 -0.000000194 0.000000472 13 1 0.000000265 0.000000005 0.000000245 14 1 -0.000003470 0.000002431 -0.000004019 15 16 -0.000004821 -0.000003772 -0.000006506 16 8 -0.000004432 0.000007353 -0.000002871 17 8 -0.000000909 0.000000960 -0.000001947 18 1 -0.000002203 -0.000000362 -0.000001559 19 1 0.000000158 0.000001605 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013856 RMS 0.000003480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017601 RMS 0.000004629 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03917 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19686 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40348 0.41842 0.44152 0.46898 Eigenvalues --- 0.49350 0.60787 0.64171 0.67697 0.70872 Eigenvalues --- 0.89986 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70894 -0.30528 0.29617 0.25694 -0.23902 R20 R18 A27 R7 D18 1 -0.17501 0.14846 -0.13241 0.12593 0.11693 Angle between quadratic step and forces= 92.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75960 -0.00001 0.00000 0.00003 0.00003 2.75963 R7 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97382 -0.00001 0.00000 0.00031 0.00031 3.97413 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R19 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R20 4.08148 0.00000 0.00000 0.00004 0.00004 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00001 0.00000 0.00001 0.00001 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A20 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13291 0.00000 0.00000 0.00002 0.00002 2.13293 A23 1.70429 -0.00002 0.00000 -0.00001 -0.00001 1.70428 A24 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A25 1.74804 0.00002 0.00000 0.00015 0.00015 1.74819 A26 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.27712 0.00000 0.00000 0.00003 0.00003 2.27715 A28 2.11824 -0.00002 0.00000 -0.00007 -0.00007 2.11817 A29 1.98702 -0.00001 0.00000 -0.00004 -0.00004 1.98698 D1 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D3 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00780 D5 0.00153 0.00000 0.00000 0.00002 0.00002 0.00155 D6 -3.13269 0.00000 0.00000 0.00002 0.00002 -3.13267 D7 3.13793 0.00000 0.00000 0.00002 0.00002 3.13795 D8 0.00371 0.00000 0.00000 0.00002 0.00002 0.00373 D9 0.00307 0.00000 0.00000 -0.00001 -0.00001 0.00306 D10 3.02144 0.00000 0.00000 0.00002 0.00002 3.02145 D11 -3.13999 0.00000 0.00000 -0.00001 -0.00001 -3.14000 D12 -0.12162 0.00000 0.00000 0.00002 0.00002 -0.12161 D13 0.02040 0.00000 0.00000 0.00002 0.00002 0.02041 D14 3.03839 0.00000 0.00000 0.00006 0.00006 3.03844 D15 -2.99648 0.00001 0.00000 -0.00001 -0.00001 -2.99649 D16 0.02151 0.00000 0.00000 0.00003 0.00003 0.02154 D17 2.79853 0.00000 0.00000 0.00009 0.00009 2.79862 D18 0.04716 0.00000 0.00000 -0.00001 -0.00001 0.04716 D19 -0.47132 0.00000 0.00000 0.00012 0.00012 -0.47120 D20 3.06050 0.00000 0.00000 0.00002 0.00002 3.06052 D21 -0.03412 0.00000 0.00000 -0.00001 -0.00001 -0.03413 D22 3.11820 0.00000 0.00000 -0.00002 -0.00002 3.11818 D23 -3.05280 0.00000 0.00000 -0.00004 -0.00004 -3.05284 D24 0.09953 0.00000 0.00000 -0.00006 -0.00006 0.09946 D25 -2.90567 0.00000 0.00000 -0.00022 -0.00022 -2.90588 D26 -1.03558 0.00001 0.00000 -0.00003 -0.00003 -1.03562 D27 0.37608 0.00001 0.00000 -0.00018 -0.00018 0.37590 D28 0.10934 0.00000 0.00000 -0.00018 -0.00018 0.10917 D29 1.97942 0.00001 0.00000 0.00001 0.00001 1.97943 D30 -2.89210 0.00000 0.00000 -0.00014 -0.00014 -2.89224 D31 0.02337 0.00000 0.00000 -0.00001 -0.00001 0.02336 D32 -3.12590 0.00000 0.00000 -0.00002 -0.00002 -3.12592 D33 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69731 0.00000 0.00000 -0.00003 -0.00003 0.69728 D36 2.87507 0.00000 0.00000 0.00003 0.00003 2.87509 D37 -1.78160 0.00000 0.00000 0.00005 0.00005 -1.78155 D38 -2.34460 0.00000 0.00000 0.00009 0.00009 -2.34451 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy= 6.266672D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4492 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5862 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0792 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.034 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5025 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8903 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7942 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3435 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4724 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2067 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6486 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9974 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1551 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.366 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4694 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3664 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8479 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8432 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2444 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.466 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4464 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0878 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4899 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7901 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2125 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.176 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1155 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9079 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9685 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1687 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0868 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6856 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2325 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.344 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7023 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0046 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3537 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9552 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6597 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9125 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7024 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4824 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3346 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5477 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2648 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4125 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7052 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3388 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1009 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.303 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2574 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9529 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7291 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.0783 -DE/DX = 0.0 ! ! 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3,0.00000043,0.00000072,0.00000042,-0.00000023,0.00000161,-0.00000120, 0.00000005,0.,0.00000019,0.00000014,-0.00000006,-0.00000005,-0.0000035 1,-0.00000236,-0.00000771,-0.00001386,0.00000790,-0.00001116,-0.000000 15,0.00000019,-0.00000047,-0.00000026,0.,-0.00000025,0.00000347,-0.000 00243,0.00000402,0.00000482,0.00000377,0.00000651,0.00000443,-0.000007 35,0.00000287,0.00000091,-0.00000096,0.00000195,0.00000220,0.00000036, 0.00000156,-0.00000016,-0.00000161,0.00000021|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 16:43:32 2017.